PubChemLite - Bendigole b (C23H32O3)

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)C

InChI

InChI=1S/C23H32O3/c1-13(14(2)24)18-7-8-19-17-6-5-15-11-16(25)9-10-22(15,3)20(17)12-21(26)23(18,19)4/h9-11,13,17-21,26H,5-8,12H2,1-4H3/t13-,17+,18-,19+,20+,21+,22+,23-/m1/s1

InChIKey

ADAGZDQSLWVWDS-OZNMWJIMSA-N

Compound name

(8R,9S,10R,12S,13S,14S,17R)-12-hydroxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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]+	357.24242	188.6
[M+Na]+	379.22436	193.7
[M-H]-	355.22786	191.7
[M+NH4]+	374.26896	209.5
[M+K]+	395.19830	188.2
[M+H-H2O]+	339.23240	183.0
[M+HCOO]-	401.23334	196.5
[M+CH3COO]-	415.24899	217.4
[M+Na-2H]-	377.20981	186.0
[M]+	356.23459	183.9
[M]-	356.23569	183.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.24242

188.6

[M+Na]+

379.22436

193.7

[M-H]-

355.22786

191.7

[M+NH4]+

374.26896

209.5

[M+K]+

395.19830

188.2

[M+H-H2O]+

339.23240

183.0

[M+HCOO]-

401.23334

196.5

[M+CH3COO]-

415.24899

217.4

[M+Na-2H]-

377.20981

186.0

[M]+

356.23459

183.9

[M]-

356.23569

183.9

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

Bendigole b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe