CID 86289912

A trehalose-di-mycolate

Structural Information

Molecular Formula
C130H250O15
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C(CCCCCCCCCCC4CC4CCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCCCCCCCCCC)O)O)O)O)O)O)O)O
InChI
InChI=1S/C130H250O15/c1-5-9-13-17-21-25-29-33-37-41-43-45-47-49-51-53-57-61-65-69-81-89-97-105-117(131)115(103-95-87-79-73-71-77-85-93-101-113-107-111(113)99-91-83-75-67-63-59-55-39-35-31-27-23-19-15-11-7-3)127(139)141-109-119-121(133)123(135)125(137)129(143-119)145-130-126(138)124(136)122(134)120(144-130)110-142-128(140)116(118(132)106-98-90-82-70-66-62-58-54-52-50-48-46-44-42-38-34-30-26-22-18-14-10-6-2)104-96-88-80-74-72-78-86-94-102-114-108-112(114)100-92-84-76-68-64-60-56-40-36-32-28-24-20-16-12-8-4/h111-126,129-138H,5-110H2,1-4H3/t111?,112?,113?,114?,115?,116?,117?,118?,119-,120-,121-,122-,123+,124+,125-,126-,129-,130-/m1/s1
InChIKey
XETCRXVKJHBPMK-MJSODCSWSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[3-hydroxy-2-[10-(2-octadecylcyclopropyl)decyl]octacosanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-hydroxy-2-[10-(2-octadecylcyclopropyl)decyl]octacosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12717
Patents

2051.88 Da
Monoisotopic Mass

52.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2052.8873 457.3
[M+Na]+ 2074.8692 446.8
[M+NH4]+ 2069.9138 451.6
[M+K]+ 2090.8432 459.3
[M-H]- 2050.8727 436.3
[M+Na-2H]- 2072.8547 438.2
[M]+ 2051.8795 451.1
[M]- 2051.8805 451.1
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

patents stripe