PubChemLite - Hdopa (C21H28O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)C(=O)O)C)O

InChI

InChI=1S/C21H28O5/c1-20-8-7-12(22)9-11(20)3-4-13-14-5-6-15(18(24)19(25)26)21(14,2)10-16(23)17(13)20/h9,13-17,23H,3-8,10H2,1-2H3,(H,25,26)/t13-,14-,15+,16-,17+,20-,21-/m0/s1

InChIKey

JBTKFLIEKACQQE-VHKLNFGVSA-N

Compound name

2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic 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]+	361.20094	185.5
[M+Na]+	383.18288	190.0
[M-H]-	359.18638	187.1
[M+NH4]+	378.22748	205.1
[M+K]+	399.15682	185.2
[M+H-H2O]+	343.19092	180.9
[M+HCOO]-	405.19186	191.5
[M+CH3COO]-	419.20751	213.7
[M+Na-2H]-	381.16833	183.5
[M]+	360.19311	179.4
[M]-	360.19421	179.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.20094

185.5

[M+Na]+

383.18288

190.0

[M-H]-

359.18638

187.1

[M+NH4]+

378.22748

205.1

[M+K]+

399.15682

185.2

[M+H-H2O]+

343.19092

180.9

[M+HCOO]-

405.19186

191.5

[M+CH3COO]-

419.20751

213.7

[M+Na-2H]-

381.16833

183.5

[M]+

360.19311

179.4

[M]-

360.19421

179.4

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

Hdopa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe