PubChemLite - (9beta,13alpha,14beta,17alpha)-2-methoxyestra-1,3,5(10)-triene-3,17-diyl disulfamate (C19H28N2O7S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1

InChIKey

AQSNIXKAKUZPSI-SSTWWWIQSA-N

Compound name

[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-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]+	461.14108	197.3
[M+Na]+	483.12302	201.5
[M-H]-	459.12652	198.9
[M+NH4]+	478.16762	211.3
[M+K]+	499.09696	198.7
[M+H-H2O]+	443.13106	193.8
[M+HCOO]-	505.13200	200.1
[M+CH3COO]-	519.14765	231.9
[M+Na-2H]-	481.10847	204.5
[M]+	460.13325	200.5
[M]-	460.13435	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.14108

197.3

[M+Na]+

483.12302

201.5

[M-H]-

459.12652

198.9

[M+NH4]+

478.16762

211.3

[M+K]+

499.09696

198.7

[M+H-H2O]+

443.13106

193.8

[M+HCOO]-

505.13200

200.1

[M+CH3COO]-

519.14765

231.9

[M+Na-2H]-

481.10847

204.5

[M]+

460.13325

200.5

[M]-

460.13435

200.5

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

(9beta,13alpha,14beta,17alpha)-2-methoxyestra-1,3,5(10)-triene-3,17-diyl disulfamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe