CID 102515391

4alpha-hydroxymethyl-ergosta-7,24(241)-dien-3beta-ol

Structural Information

Molecular Formula
C29H48O2
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4CO)O)C)C
InChI
InChI=1S/C29H48O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,18,20,22-27,30-31H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1
InChIKey
QFGCPIMZVWPNNF-KMPIVKRFSA-N
Compound name
(3S,4R,5S,9R,10S,13R,14R,17R)-4-(hydroxymethyl)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

428.36542 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.372696 214.6
[M+Na]+ 451.354638 215.1
[M-H]- 427.358144 214.4
[M+NH4]+ 446.399243 231.7
[M+K]+ 467.328578 208.3
[M+H-H2O]+ 411.362680 208.9
[M+HCOO]- 473.363621 215.8
[M+CH3COO]- 487.379271 232.5
[M+Na-2H]- 449.340086 206.1
[M]+ 428.36487142 207.0
[M]- 428.36596858 207.0
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.