PubChemLite - 56086-66-9 (C18H20O5S)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3=C(C1CC[C@H]2O)C=CC4=C3C=CC(=C4)OS(=O)(=O)O

InChI

InChI=1S/C18H20O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h2-5,10,16-17,19H,6-9H2,1H3,(H,20,21,22)/t16?,17-,18+/m1/s1

InChIKey

SRBSGOKELQMODX-RWZMTBSZSA-N

Compound name

[(13S,17R)-17-hydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[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]+	349.11043	176.3
[M+Na]+	371.09237	186.5
[M+NH4]+	366.13697	185.8
[M+K]+	387.06631	179.1
[M-H]-	347.09587	177.0
[M+Na-2H]-	369.07782	179.5
[M]+	348.10260	178.5
[M]-	348.10370	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.11043

176.3

[M+Na]+

371.09237

186.5

[M+NH4]+

366.13697

185.8

[M+K]+

387.06631

179.1

[M-H]-

347.09587

177.0

[M+Na-2H]-

369.07782

179.5

[M]+

348.10260

178.5

[M]-

348.10370

178.5

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

56086-66-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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