CID 134694607

Mycobacterial tdm

Structural Information

Molecular Formula
C176H338O15
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCCC5CC5CCCCCCCCCCCCCCC6CC6CCCCCCCCCCCCCCCCCC)O)O)O)O)O)O)O
InChI
InChI=1S/C176H338O15/c1-5-9-13-17-21-25-29-33-37-41-43-45-47-49-51-59-67-83-95-107-119-131-143-161(163(177)145-133-121-109-97-85-69-61-53-57-65-77-89-101-113-125-137-155-149-159(155)141-129-117-105-93-81-73-71-79-91-103-115-127-139-157-147-153(157)135-123-111-99-87-75-63-55-39-35-31-27-23-19-15-11-7-3)173(185)187-151-165-167(179)169(181)171(183)175(189-165)191-176-172(184)170(182)168(180)166(190-176)152-188-174(186)162(144-132-120-108-96-84-68-60-52-50-48-46-44-42-38-34-30-26-22-18-14-10-6-2)164(178)146-134-122-110-98-86-70-62-54-58-66-78-90-102-114-126-138-156-150-160(156)142-130-118-106-94-82-74-72-80-92-104-116-128-140-158-148-154(158)136-124-112-100-88-76-64-56-40-36-32-28-24-20-16-12-8-4/h153-172,175-184H,5-152H2,1-4H3/t153?,154?,155?,156?,157?,158?,159?,160?,161?,162?,163?,164?,165-,166-,167-,168-,169+,170+,171-,172-,175-,176-/m1/s1
InChIKey
KBJJYISNWVQNFX-TUNRUFDSSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[1-hydroxy-18-[2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl]octadecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl]octadecyl]hexacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

504
References

0
Patents

2692.5686 Da
Monoisotopic Mass

75.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2693.5759 471.5
[M+Na]+ 2715.5578 464.0
[M-H]- 2691.5613 454.2
[M+NH4]+ 2710.6024 475.2
[M+K]+ 2731.5318 483.0
[M+H-H2O]+ 2675.5659 469.7
[M+HCOO]- 2737.5668 459.2
[M+CH3COO]- 2751.5825 347.4
[M+Na-2H]- 2713.5433 449.1
[M]+ 2692.5681 503.6
[M]- 2692.5691 503.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.