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]+ 413.377776 211.0
[M+Na]+ 435.359718 211.4
[M-H]- 411.363224 211.9
[M+NH4]+ 430.404323 229.4
[M+K]+ 451.333658 204.1
[M+H-H2O]+ 395.367760 205.1
[M+HCOO]- 457.368701 212.4
[M+CH3COO]- 471.384351 231.7
[M+Na-2H]- 433.345166 201.6
[M]+ 412.36995142 201.3
[M]- 412.37104858 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.