PubChemLite - Doripenem (C15H24N4O6S2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)CNS(=O)(=O)N)C(=O)O)[C@@H](C)O

InChI

InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1

InChIKey

AVAACINZEOAHHE-VFZPANTDSA-N

Compound name

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic 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]+	421.12102	194.3
[M+Na]+	443.10296	193.5
[M-H]-	419.10646	192.8
[M+NH4]+	438.14756	196.6
[M+K]+	459.07690	193.1
[M+H-H2O]+	403.11100	182.7
[M+HCOO]-	465.11194	194.3
[M+CH3COO]-	479.12759	224.1
[M+Na-2H]-	441.08841	187.6
[M]+	420.11319	201.5
[M]-	420.11429	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.12102

194.3

[M+Na]+

443.10296

193.5

[M-H]-

419.10646

192.8

[M+NH4]+

438.14756

196.6

[M+K]+

459.07690

193.1

[M+H-H2O]+

403.11100

182.7

[M+HCOO]-

465.11194

194.3

[M+CH3COO]-

479.12759

224.1

[M+Na-2H]-

441.08841

187.6

[M]+

420.11319

201.5

[M]-

420.11429

201.5

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

Doripenem

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe