CID 42608420

23-methylcholesta-5,22e-dien-3beta-ol

Structural Information

Molecular Formula
C28H46O
SMILES
CC(C)C/C(=C/C(C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)/C
InChI
InChI=1S/C28H46O/c1-18(2)15-19(3)16-20(4)24-9-10-25-23-8-7-21-17-22(29)11-13-27(21,5)26(23)12-14-28(24,25)6/h7,16,18,20,22-26,29H,8-15,17H2,1-6H3/b19-16+/t20?,22-,23?,24+,25?,26?,27-,28+/m0/s1
InChIKey
VWOZANDHAVNMEW-RBBBQODXSA-N
Compound name
(3S,10R,13R,17R)-17-[(E)-4,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.35486 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.36214 208.2
[M+Na]+ 421.34408 208.8
[M-H]- 397.34758 209.4
[M+NH4]+ 416.38868 227.1
[M+K]+ 437.31802 202.1
[M+H-H2O]+ 381.35212 201.8
[M+HCOO]- 443.35306 211.2
[M+CH3COO]- 457.36871 227.8
[M+Na-2H]- 419.32953 200.6
[M]+ 398.35431 199.9
[M]- 398.35541 199.9
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.