PubChemLite - (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate (C21H28N2O4S)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2CC#N)CCC4=CC(=C(C=C34)OC)OS(=O)(=O)N

InChI

InChI=1S/C21H28N2O4S/c1-21-9-7-15-16(18(21)6-4-14(21)8-10-22)5-3-13-11-20(27-28(23,24)25)19(26-2)12-17(13)15/h11-12,14-16,18H,3-9H2,1-2H3,(H2,23,24,25)/t14-,15+,16-,18+,21-/m1/s1

InChIKey

NTSPHKOMJMBWOU-NNKXXINSSA-N

Compound name

[(8S,9S,13R,14S,17R)-17-(cyanomethyl)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate

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]+	405.18425	202.3
[M+Na]+	427.16619	212.0
[M-H]-	403.16969	206.1
[M+NH4]+	422.21079	218.5
[M+K]+	443.14013	203.1
[M+H-H2O]+	387.17423	191.4
[M+HCOO]-	449.17517	208.1
[M+CH3COO]-	463.19082	231.8
[M+Na-2H]-	425.15164	203.4
[M]+	404.17642	198.6
[M]-	404.17752	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.18425

202.3

[M+Na]+

427.16619

212.0

[M-H]-

403.16969

206.1

[M+NH4]+

422.21079

218.5

[M+K]+

443.14013

203.1

[M+H-H2O]+

387.17423

191.4

[M+HCOO]-

449.17517

208.1

[M+CH3COO]-

463.19082

231.8

[M+Na-2H]-

425.15164

203.4

[M]+

404.17642

198.6

[M]-

404.17752

198.6

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

(17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe