CID 251656

(3-(17-hydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta(a)phenanthren-17-yl)-3-oxo-propyl)-phosphonic acid diisopropyl ester

Structural Information

Molecular Formula
C28H45O6P
SMILES
CC(C)OP(=O)(CCC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O)OC(C)C
InChI
InChI=1S/C28H45O6P/c1-18(2)33-35(32,34-19(3)4)16-12-25(30)28(31)15-11-24-22-8-7-20-17-21(29)9-13-26(20,5)23(22)10-14-27(24,28)6/h17-19,22-24,31H,7-16H2,1-6H3
InChIKey
WAHHDHLBWKJTOL-UHFFFAOYSA-N
Compound name
17-[3-di(propan-2-yloxy)phosphorylpropanoyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.29538 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.30266 223.5
[M+Na]+ 531.28460 224.3
[M-H]- 507.28810 223.4
[M+NH4]+ 526.32920 239.7
[M+K]+ 547.25854 221.7
[M+H-H2O]+ 491.29264 216.6
[M+HCOO]- 553.29358 230.9
[M+CH3COO]- 567.30923 244.3
[M+Na-2H]- 529.27005 218.6
[M]+ 508.29483 222.8
[M]- 508.29593 222.8
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.