PubChemLite - Benarthin (C17H25N5O7)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C1=C(C(=CC=C1)O)O)O

InChI

InChI=1S/C17H25N5O7/c1-8(23)12(16(28)29)22-15(27)10(5-3-7-20-17(18)19)21-14(26)9-4-2-6-11(24)13(9)25/h2,4,6,8,10,12,23-25H,3,5,7H2,1H3,(H,21,26)(H,22,27)(H,28,29)(H4,18,19,20)/t8-,10+,12+/m1/s1

InChIKey

RYFDAFYFFUVLNW-QRTLGDNMSA-N

Compound name

(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoic 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]+	412.18266	194.3
[M+Na]+	434.16460	192.9
[M-H]-	410.16810	192.2
[M+NH4]+	429.20920	199.6
[M+K]+	450.13854	194.1
[M+H-H2O]+	394.17264	185.4
[M+HCOO]-	456.17358	210.6
[M+CH3COO]-	470.18923	234.7
[M+Na-2H]-	432.15005	187.5
[M]+	411.17483	188.8
[M]-	411.17593	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.18266

194.3

[M+Na]+

434.16460

192.9

[M-H]-

410.16810

192.2

[M+NH4]+

429.20920

199.6

[M+K]+

450.13854

194.1

[M+H-H2O]+

394.17264

185.4

[M+HCOO]-

456.17358

210.6

[M+CH3COO]-

470.18923

234.7

[M+Na-2H]-

432.15005

187.5

[M]+

411.17483

188.8

[M]-

411.17593

188.8

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

Benarthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe