CID 14607938

2-deoxy-25-methyldolichosterone

Structural Information

Molecular Formula
C29H48O4
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@H](C4)O)C)C)[C@H]([C@@H](C(=C)C(C)(C)C)O)O
InChI
InChI=1S/C29H48O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-8-9-21-19-15-24(31)23-14-18(30)10-12-29(23,7)22(19)11-13-28(20,21)6/h16,18-23,25-26,30,32-33H,2,8-15H2,1,3-7H3/t16-,18+,19-,20+,21-,22-,23+,25+,26+,28+,29+/m0/s1
InChIKey
VWEHHIHNZFXYIU-DFEYTUJKSA-N
Compound name
(3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.35526 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.362536 217.3
[M+Na]+ 483.344478 216.5
[M-H]- 459.347984 215.4
[M+NH4]+ 478.389083 232.2
[M+K]+ 499.318418 211.8
[M+H-H2O]+ 443.352520 214.2
[M+HCOO]- 505.353461 213.5
[M+CH3COO]- 519.369111 235.4
[M+Na-2H]- 481.329926 209.4
[M]+ 460.35471142 208.2
[M]- 460.35580858 208.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.