CID 259329

Estramustine phosphate

Structural Information

Molecular Formula
C23H32Cl2NO6P
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OP(=O)(O)O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl
InChI
InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1
InChIKey
ADFOJJHRTBFFOF-RBRWEJTLSA-N
Compound name
[(8R,9S,13S,14S,17S)-13-methyl-17-phosphonooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

999
References

31426
Patents

519.13446 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.14174 210.8
[M+Na]+ 542.12368 217.5
[M+NH4]+ 537.16828 217.9
[M+K]+ 558.09762 212.5
[M-H]- 518.12718 210.3
[M+Na-2H]- 540.10913 210.3
[M]+ 519.13391 211.8
[M]- 519.13501 211.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe