PubChemLite - Schembl144491 (C21H28O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@]4(C(=O)CO)O)C=O)O

InChI

InChI=1S/C21H28O6/c1-19-6-4-13(24)8-12(19)2-3-14-15-5-7-21(27,17(26)10-22)20(15,11-23)9-16(25)18(14)19/h8,11,14-16,18,22,25,27H,2-7,9-10H2,1H3/t14-,15-,16-,18+,19-,20+,21+/m0/s1

InChIKey

XUQWWIFROYJHCU-FJNAKSJRSA-N

Compound name

(8S,9S,10R,11S,13R,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde

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]+	377.19588	188.6
[M+Na]+	399.17782	194.1
[M-H]-	375.18132	189.1
[M+NH4]+	394.22242	209.0
[M+K]+	415.15176	188.9
[M+H-H2O]+	359.18586	184.4
[M+HCOO]-	421.18680	194.3
[M+CH3COO]-	435.20245	212.7
[M+Na-2H]-	397.16327	189.2
[M]+	376.18805	183.7
[M]-	376.18915	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.19588

188.6

[M+Na]+

399.17782

194.1

[M-H]-

375.18132

189.1

[M+NH4]+

394.22242

209.0

[M+K]+

415.15176

188.9

[M+H-H2O]+

359.18586

184.4

[M+HCOO]-

421.18680

194.3

[M+CH3COO]-

435.20245

212.7

[M+Na-2H]-

397.16327

189.2

[M]+

376.18805

183.7

[M]-

376.18915

183.7

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

Schembl144491

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe