PubChemLite - 16355-29-6 (C21H28O6)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@H](C4=CC(=O)C=C[C@]34C)O)O

InChI

InChI=1S/C21H28O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,22,24-25,27H,4,6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1

InChIKey

LJGWPGVRXUUNAG-UJXAPRPESA-N

Compound name

(6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

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	188.5
[M+Na]+	399.17782	195.2
[M-H]-	375.18132	188.5
[M+NH4]+	394.22242	208.7
[M+K]+	415.15176	189.8
[M+H-H2O]+	359.18586	184.8
[M+HCOO]-	421.18680	193.9
[M+CH3COO]-	435.20245	212.3
[M+Na-2H]-	397.16327	189.1
[M]+	376.18805	184.5
[M]-	376.18915	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.19588

188.5

[M+Na]+

399.17782

195.2

[M-H]-

375.18132

188.5

[M+NH4]+

394.22242

208.7

[M+K]+

415.15176

189.8

[M+H-H2O]+

359.18586

184.8

[M+HCOO]-

421.18680

193.9

[M+CH3COO]-

435.20245

212.3

[M+Na-2H]-

397.16327

189.1

[M]+

376.18805

184.5

[M]-

376.18915

184.5

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

16355-29-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe