PubChemLite - Estramustine (C23H31Cl2NO3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl

InChI

InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1

InChIKey

FRPJXPJMRWBBIH-RBRWEJTLSA-N

Compound name

[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	440.17538	205.1
[M+Na]+	462.15732	209.9
[M-H]-	438.16082	208.5
[M+NH4]+	457.20192	222.4
[M+K]+	478.13126	203.1
[M+H-H2O]+	422.16536	199.7
[M+HCOO]-	484.16630	208.0
[M+CH3COO]-	498.18195	230.0
[M+Na-2H]-	460.14277	202.9
[M]+	439.16755	206.6
[M]-	439.16865	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.17538

205.1

[M+Na]+

462.15732

209.9

[M-H]-

438.16082

208.5

[M+NH4]+

457.20192

222.4

[M+K]+

478.13126

203.1

[M+H-H2O]+

422.16536

199.7

[M+HCOO]-

484.16630

208.0

[M+CH3COO]-

498.18195

230.0

[M+Na-2H]-

460.14277

202.9

[M]+

439.16755

206.6

[M]-

439.16865

206.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Estramustine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe