CID 163108934

(3s,7s,8s,9s,10r,13r,14s,17r)-7-methoxy-10,13-dimethyl-17-[(1s)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-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
C31H52O2
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)OC)C)[C@H]5C[C@]5(C)[C@H](C)C(C)C
InChI
InChI=1S/C31H52O2/c1-18(2)20(4)31(7)17-26(31)19(3)23-9-10-24-28-25(12-14-30(23,24)6)29(5)13-11-22(32)15-21(29)16-27(28)33-8/h16,18-20,22-28,32H,9-15,17H2,1-8H3/t19-,20+,22-,23+,24-,25-,26+,27+,28-,29-,30+,31+/m0/s1
InChIKey
GGVNEWNFYQWWAS-JKTVUQFZSA-N
Compound name
(3S,7S,8S,9S,10R,13R,14S,17R)-7-methoxy-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-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

456.39673 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.40401 213.2
[M+Na]+ 479.38595 216.3
[M-H]- 455.38945 218.0
[M+NH4]+ 474.43055 226.9
[M+K]+ 495.35989 212.0
[M+H-H2O]+ 439.39399 208.5
[M+HCOO]- 501.39493 214.2
[M+CH3COO]- 515.41058 241.1
[M+Na-2H]- 477.37140 205.6
[M]+ 456.39618 211.4
[M]- 456.39728 211.4
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.