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]+ 429.37270 214.6
[M+Na]+ 451.35464 215.1
[M-H]- 427.35814 214.4
[M+NH4]+ 446.39924 231.7
[M+K]+ 467.32858 208.3
[M+H-H2O]+ 411.36268 208.9
[M+HCOO]- 473.36362 215.8
[M+CH3COO]- 487.37927 232.5
[M+Na-2H]- 449.34009 206.1
[M]+ 428.36487 207.0
[M]- 428.36597 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.