M-xviii (C21H30O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(CO)O)O)CC[C@@H]4[C@@]3(C=CC(=O)C4)C

InChI

InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,12,14-15,17-18,22,25-26H,3-4,6,8-11H2,1-2H3/t12-,14-,15-,17?,18+,19-,20-,21-/m0/s1

InChIKey

YKQDRSAOXBPFTF-RCUGDYLNSA-N

Compound name

(5S,8S,9S,10R,13S,14S,17R)-17-(1,2-dihydroxyethyl)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

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]+	363.216596	187.6
[M+Na]+	385.198538	193.0
[M-H]-	361.202044	188.1
[M+NH4]+	380.243143	208.7
[M+K]+	401.172478	187.5
[M+H-H2O]+	345.206580	183.2
[M+HCOO]-	407.207521	192.9
[M+CH3COO]-	421.223171	211.0
[M+Na-2H]-	383.183986	187.5
[M]+	362.20877142	181.8
[M]-	362.20986858	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.216596

187.6

[M+Na]+

385.198538

193.0

[M-H]-

361.202044

188.1

[M+NH4]+

380.243143

208.7

[M+K]+

401.172478

187.5

[M+H-H2O]+

345.206580

183.2

[M+HCOO]-

407.207521

192.9

[M+CH3COO]-

421.223171

211.0

[M+Na-2H]-

383.183986

187.5

[M]+

362.20877142

181.8

[M]-

362.20986858

181.8

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

M-xviii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe