PubChemLite - Dhopa (C22H30O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CCC3C2[C@H](C[C@]4(C3CCC4C(=O)CC(=O)O)C)O

InChI

InChI=1S/C22H30O5/c1-21-8-7-13(23)9-12(21)3-4-14-15-5-6-16(17(24)10-19(26)27)22(15,2)11-18(25)20(14)21/h9,14-16,18,20,25H,3-8,10-11H2,1-2H3,(H,26,27)/t14?,15?,16?,18-,20?,21-,22-/m0/s1

InChIKey

VUDYWBBYQWVFAG-GKLBWGGBSA-N

Compound name

3-[(10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanoic 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	189.9
[M+Na]+	397.19854	193.9
[M-H]-	373.20204	191.2
[M+NH4]+	392.24314	208.9
[M+K]+	413.17248	188.9
[M+H-H2O]+	357.20658	185.1
[M+HCOO]-	419.20752	195.5
[M+CH3COO]-	433.22317	216.6
[M+Na-2H]-	395.18399	187.3
[M]+	374.20877	184.1
[M]-	374.20987	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.21660

189.9

[M+Na]+

397.19854

193.9

[M-H]-

373.20204

191.2

[M+NH4]+

392.24314

208.9

[M+K]+

413.17248

188.9

[M+H-H2O]+

357.20658

185.1

[M+HCOO]-

419.20752

195.5

[M+CH3COO]-

433.22317

216.6

[M+Na-2H]-

395.18399

187.3

[M]+

374.20877

184.1

[M]-

374.20987

184.1

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

Dhopa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe