CID 10049138

(5s,8r,9s,10s,12r,13s,14s,17s)-12-hydroxy-17-[(2s,5r)-2-hydroxy-5-[(1r,2r)-2-methylcyclopropyl]hexan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

Structural Information

Molecular Formula
C29H48O3
SMILES
C[C@@H]1C[C@H]1[C@H](C)CC[C@@](C)([C@H]2CC[C@@H]3[C@@]2([C@@H](C[C@H]4[C@H]3CC[C@@H]5[C@@]4(CCC(=O)C5)C)O)C)O
InChI
InChI=1S/C29H48O3/c1-17(22-14-18(22)2)10-13-28(4,32)25-9-8-23-21-7-6-19-15-20(30)11-12-27(19,3)24(21)16-26(31)29(23,25)5/h17-19,21-26,31-32H,6-16H2,1-5H3/t17-,18-,19+,21+,22+,23+,24+,25-,26-,27+,28+,29+/m1/s1
InChIKey
JSHYQWPIKGSRNU-JVMQVZFBSA-N
Compound name
(5S,8R,9S,10S,12R,13S,14S,17S)-12-hydroxy-17-[(2S,5R)-2-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.36035 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.36763 210.1
[M+Na]+ 467.34957 212.9
[M-H]- 443.35307 213.5
[M+NH4]+ 462.39417 221.8
[M+K]+ 483.32351 207.2
[M+H-H2O]+ 427.35761 206.0
[M+HCOO]- 489.35855 210.0
[M+CH3COO]- 503.37420 234.6
[M+Na-2H]- 465.33502 205.0
[M]+ 444.35980 205.9
[M]- 444.36090 205.9
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.