CID 131750187

Cord factor

Structural Information

Molecular Formula
C130H250O15
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)O)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(CCCCCCCCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCC4CC4CCCCCCCCCCCCCCCCCC)O)O)O)O)O)O)O
InChI
InChI=1S/C130H250O15/c1-5-9-13-17-21-25-29-33-37-41-43-45-47-49-51-55-59-63-71-79-87-95-103-115(117(131)105-97-89-81-73-65-69-77-85-93-101-113-107-111(113)99-91-83-75-67-61-57-53-39-35-31-27-23-19-15-11-7-3)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(104-96-88-80-72-64-60-56-52-50-48-46-44-42-38-34-30-26-22-18-14-10-6-2)118(132)106-98-90-82-74-66-70-78-86-94-102-114-108-112(114)100-92-84-76-68-62-58-54-40-36-32-28-24-20-16-12-8-4/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
DNTVYCRMHZDZGU-MJSODCSWSA-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-12-(2-octadecylcyclopropyl)dodecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-12-(2-octadecylcyclopropyl)dodecyl]hexacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

503
References

96
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