CID 52931379

4alpha-methyl-ergosta-6,8(14)-dien-3beta-ol

Structural Information

Molecular Formula
C29H46O
SMILES
C[C@@H]1[C@H](CC[C@]2([C@H]1C=CC3=C4CC[C@@H]([C@]4(CC[C@@H]32)C)[C@H](C)/C=C/[C@H](C)C(C)C)C)O
InChI
InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h8-11,18-21,23-24,26-27,30H,12-17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24-,26-,27-,28+,29-/m0/s1
InChIKey
JXWWITGIOCSBLV-XQDHGAOQSA-N
Compound name
(3S,4S,5S,9R,10S,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4,10,13-trimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.35486 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.36214 210.1
[M+Na]+ 433.34408 212.2
[M-H]- 409.34758 212.0
[M+NH4]+ 428.38868 228.9
[M+K]+ 449.31802 205.3
[M+H-H2O]+ 393.35212 203.9
[M+HCOO]- 455.35306 214.3
[M+CH3COO]- 469.36871 231.6
[M+Na-2H]- 431.32953 202.5
[M]+ 410.35431 204.1
[M]- 410.35541 204.1
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.