CID 14826722

(3s,4s,5s,8s,9s,10r,13r,14s,17r)-4,10,13-trimethyl-17-[(e,2r)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-ol

Structural Information

Molecular Formula
C29H48O
SMILES
C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CC[C@@H]1O)C)C)[C@H](C)/C=C/C(=C)C(C)C
InChI
InChI=1S/C29H48O/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/h8-9,18,20-27,30H,3,10-17H2,1-2,4-7H3/b9-8+/t20-,21+,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1
InChIKey
ORPPUKHNDXTVIT-JLKVGPMGSA-N
Compound name
(3S,4S,5S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.3705 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.37778 211.0
[M+Na]+ 435.35972 211.4
[M-H]- 411.36322 211.9
[M+NH4]+ 430.40432 229.4
[M+K]+ 451.33366 204.1
[M+H-H2O]+ 395.36776 205.1
[M+HCOO]- 457.36870 212.4
[M+CH3COO]- 471.38435 231.7
[M+Na-2H]- 433.34517 201.6
[M]+ 412.36995 201.3
[M]- 412.37105 201.3
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.