PubChemLite - [(3s)-10,13-dimethyl-17-(2-sulfooxyacetyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (C21H32O9S2)

Structural Information

Molecular Formula

SMILES

CC12CCC3C(C1CCC2C(=O)COS(=O)(=O)O)CC=C4C3(CC[C@@H](C4)OS(=O)(=O)O)C

InChI

InChI=1S/C21H32O9S2/c1-20-9-7-14(30-32(26,27)28)11-13(20)3-4-15-16-5-6-18(19(22)12-29-31(23,24)25)21(16,2)10-8-17(15)20/h3,14-18H,4-12H2,1-2H3,(H,23,24,25)(H,26,27,28)/t14-,15?,16?,17?,18?,20?,21?/m0/s1

InChIKey

CBOVWLYQUCVTFA-HFMUPVQQSA-N

Compound name

[(3S)-10,13-dimethyl-17-(2-sulfooxyacetyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

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]+	493.15605	205.7
[M+Na]+	515.13799	207.2
[M-H]-	491.14149	204.1
[M+NH4]+	510.18259	219.3
[M+K]+	531.11193	205.4
[M+H-H2O]+	475.14603	204.3
[M+HCOO]-	537.14697	201.1
[M+CH3COO]-	551.16262	227.7
[M+Na-2H]-	513.12344	212.9
[M]+	492.14822	208.8
[M]-	492.14932	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.15605

205.7

[M+Na]+

515.13799

207.2

[M-H]-

491.14149

204.1

[M+NH4]+

510.18259

219.3

[M+K]+

531.11193

205.4

[M+H-H2O]+

475.14603

204.3

[M+HCOO]-

537.14697

201.1

[M+CH3COO]-

551.16262

227.7

[M+Na-2H]-

513.12344

212.9

[M]+

492.14822

208.8

[M]-

492.14932

208.8

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

[(3s)-10,13-dimethyl-17-(2-sulfooxyacetyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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