CID 451713

Trehalose dimycolate

Structural Information

Molecular Formula
C130H250O15
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OCC2C(C(C(C(O2)OC3C(C(C(C(O3)COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCC4CC4CCCCCCCCCCCCCCCCCC)O)O)O)O)O)O)O)O
InChI
InChI=1S/C130H250O15/c1-5-9-13-17-21-25-29-33-37-41-43-45-47-49-51-53-57-61-65-71-81-89-97-105-117(131)116(104-96-88-80-74-73-78-86-94-102-114-108-112(114)100-92-84-76-68-63-59-55-40-36-32-28-24-20-16-12-8-4)128(140)142-110-120-122(134)124(136)126(138)130(144-120)145-129-125(137)123(135)121(133)119(143-129)109-141-127(139)115(103-95-87-79-70-64-60-56-52-50-48-46-44-42-38-34-30-26-22-18-14-10-6-2)118(132)106-98-90-82-72-66-69-77-85-93-101-113-107-111(113)99-91-83-75-67-62-58-54-39-35-31-27-23-19-15-11-7-3/h111-126,129-138H,5-110H2,1-4H3
InChIKey
DJUMKUNMJWRLAX-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[2-[1-hydroxy-12-(2-octadecylcyclopropyl)dodecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-hydroxy-2-[10-(2-octadecylcyclopropyl)decyl]octacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

93
References

5514
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 474.4
[M+Na]+ 2074.8692 464.8
[M-H]- 2050.8727 450.8
[M+NH4]+ 2069.9138 479.0
[M+K]+ 2090.8432 491.6
[M+H-H2O]+ 2034.8773 472.1
[M+HCOO]- 2096.8782 456.1
[M+CH3COO]- 2110.8939 410.4
[M+Na-2H]- 2072.8547 439.5
[M]+ 2051.8795 507.6
[M]- 2051.8805 507.6
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

patents stripe