CID 10071966

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

Structural Information

Molecular Formula
C29H44O3
SMILES
C[C@@H]1C[C@H]1[C@H](C)CC(=O)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
InChI
InChI=1S/C29H44O3/c1-16-12-22(16)17(2)13-26(31)18(3)23-8-9-24-21-7-6-19-14-20(30)10-11-28(19,4)25(21)15-27(32)29(23,24)5/h16-17,19,21-25,27,32H,3,6-15H2,1-2,4-5H3/t16-,17-,19+,21+,22-,23-,24+,25+,27-,28+,29-/m1/s1
InChIKey
ZBIUJNBNGDFYLA-VHDLUNJYSA-N
Compound name
(5S,8R,9S,10S,12R,13S,14S,17S)-12-hydroxy-10,13-dimethyl-17-[(5R)-5-[(1R,2R)-2-methylcyclopropyl]-3-oxohex-1-en-2-yl]-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

440.32904 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.33632 207.8
[M+Na]+ 463.31826 210.5
[M-H]- 439.32176 212.3
[M+NH4]+ 458.36286 219.8
[M+K]+ 479.29220 204.6
[M+H-H2O]+ 423.32630 203.1
[M+HCOO]- 485.32724 209.0
[M+CH3COO]- 499.34289 236.7
[M+Na-2H]- 461.30371 199.4
[M]+ 440.32849 202.9
[M]- 440.32959 202.9
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.