PubChemLite - Bendigole d (C22H30O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)O)O)C)C(=O)O

InChI

InChI=1S/C22H30O5/c1-11(20(26)27)14-4-5-15-19-16(10-18(25)22(14,15)3)21(2)7-6-13(23)8-12(21)9-17(19)24/h6-8,11,14-19,24-25H,4-5,9-10H2,1-3H3,(H,26,27)/t11-,14+,15-,16-,17+,18-,19-,21-,22+/m0/s1

InChIKey

RIPUUOOMDLZCBV-QYVBNZPWSA-N

Compound name

(2S)-2-[(7R,8R,9S,10R,12S,13S,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid

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]+	375.21660	189.7
[M+Na]+	397.19854	194.9
[M-H]-	373.20204	190.5
[M+NH4]+	392.24314	208.6
[M+K]+	413.17248	189.9
[M+H-H2O]+	357.20658	185.5
[M+HCOO]-	419.20752	195.2
[M+CH3COO]-	433.22317	216.1
[M+Na-2H]-	395.18399	187.3
[M]+	374.20877	184.9
[M]-	374.20987	184.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.21660

189.7

[M+Na]+

397.19854

194.9

[M-H]-

373.20204

190.5

[M+NH4]+

392.24314

208.6

[M+K]+

413.17248

189.9

[M+H-H2O]+

357.20658

185.5

[M+HCOO]-

419.20752

195.2

[M+CH3COO]-

433.22317

216.1

[M+Na-2H]-

395.18399

187.3

[M]+

374.20877

184.9

[M]-

374.20987

184.9

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

Bendigole d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe