CID 163116449

(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(1s)-1-[(1r,2s)-2-methyl-2-[(2r)-3-methylbut-3-en-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol

Structural Information

Molecular Formula
C30H48O
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)[C@H]5C[C@]5(C)[C@H](C)C(=C)C
InChI
InChI=1S/C30H48O/c1-18(2)20(4)30(7)17-27(30)19(3)24-10-11-25-23-9-8-21-16-22(31)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,19-20,22-27,31H,1,9-17H2,2-7H3/t19-,20+,22-,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1
InChIKey
ZYTBXNAKIWUFKQ-PVNJCSFGSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(1R,2S)-2-methyl-2-[(2R)-3-methylbut-3-en-2-yl]cyclopropyl]ethyl]-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

424.3705 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.37778 206.0
[M+Na]+ 447.35972 209.1
[M-H]- 423.36322 210.8
[M+NH4]+ 442.40432 220.7
[M+K]+ 463.33366 203.9
[M+H-H2O]+ 407.36776 200.8
[M+HCOO]- 469.36870 207.6
[M+CH3COO]- 483.38435 211.4
[M+Na-2H]- 445.34517 198.9
[M]+ 424.36995 201.3
[M]- 424.37105 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.