CID 163115341

(3s,7s,8s,10s,12s,13r,14s,17r)-10,13-dimethyl-17-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-3,7,12-triol

Structural Information

Molecular Formula
C30H48O3
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1([C@H](C=C3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C)[C@H]5C[C@]5(C)[C@H](C)C(C)C
InChI
InChI=1S/C30H48O3/c1-16(2)18(4)29(6)15-24(29)17(3)21-8-9-22-27-23(14-26(33)30(21,22)7)28(5)11-10-20(31)12-19(28)13-25(27)32/h13-14,16-18,20-22,24-27,31-33H,8-12,15H2,1-7H3/t17-,18+,20-,21+,22-,24+,25-,26-,27-,28-,29+,30+/m0/s1
InChIKey
XKVHBJJMWTXSBC-KFVXQUABSA-N
Compound name
(3S,7S,8S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.36035 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.36763 208.5
[M+Na]+ 479.34957 213.1
[M-H]- 455.35307 211.8
[M+NH4]+ 474.39417 221.4
[M+K]+ 495.32351 208.1
[M+H-H2O]+ 439.35761 205.5
[M+HCOO]- 501.35855 208.7
[M+CH3COO]- 515.37420 237.3
[M+Na-2H]- 477.33502 202.1
[M]+ 456.35980 206.9
[M]- 456.36090 206.9
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.