PubChemLite - Bendigole a (C22H30O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)O

InChI

InChI=1S/C22H30O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)18(15)11-19(24)22(16,17)3/h8-10,12,15-19,24H,4-7,11H2,1-3H3,(H,25,26)/t12-,15-,16+,17-,18-,19-,21-,22+/m0/s1

InChIKey

GOJFQAWHNZEBKB-CAGQNJOQSA-N

Compound name

(2S)-2-[(8R,9S,10R,12S,13S,14S,17R)-12-hydroxy-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]+	359.22170	187.5
[M+Na]+	381.20364	192.5
[M-H]-	357.20714	189.4
[M+NH4]+	376.24824	207.6
[M+K]+	397.17758	187.2
[M+H-H2O]+	341.21168	182.5
[M+HCOO]-	403.21262	194.4
[M+CH3COO]-	417.22827	214.5
[M+Na-2H]-	379.18909	185.4
[M]+	358.21387	182.3
[M]-	358.21497	182.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.22170

187.5

[M+Na]+

381.20364

192.5

[M-H]-

357.20714

189.4

[M+NH4]+

376.24824

207.6

[M+K]+

397.17758

187.2

[M+H-H2O]+

341.21168

182.5

[M+HCOO]-

403.21262

194.4

[M+CH3COO]-

417.22827

214.5

[M+Na-2H]-

379.18909

185.4

[M]+

358.21387

182.3

[M]-

358.21497

182.3

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

Bendigole a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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