PubChemLite - Schembl5775117 (C29H28N4O7)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)NC(=O)C(=O)O)C(=O)O)N=C2C5=COC=C5

InChI

InChI=1S/C29H28N4O7/c34-26(32-23(28(36)37)14-17-6-9-20(10-7-17)30-27(35)29(38)39)18-8-11-24-22(15-18)31-25(19-12-13-40-16-19)33(24)21-4-2-1-3-5-21/h6-13,15-16,21,23H,1-5,14H2,(H,30,35)(H,32,34)(H,36,37)(H,38,39)/t23-/m0/s1

InChIKey

CIXGBFJQQJNHMK-QHCPKHFHSA-N

Compound name

(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[4-(oxaloamino)phenyl]propanoic 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]+	545.20308	220.7
[M+Na]+	567.18502	220.4
[M-H]-	543.18852	230.1
[M+NH4]+	562.22962	222.2
[M+K]+	583.15896	219.1
[M+H-H2O]+	527.19306	211.1
[M+HCOO]-	589.19400	233.3
[M+CH3COO]-	603.20965	248.6
[M+Na-2H]-	565.17047	216.1
[M]+	544.19525	219.6
[M]-	544.19635	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.20308

220.7

[M+Na]+

567.18502

220.4

[M-H]-

543.18852

230.1

[M+NH4]+

562.22962

222.2

[M+K]+

583.15896

219.1

[M+H-H2O]+

527.19306

211.1

[M+HCOO]-

589.19400

233.3

[M+CH3COO]-

603.20965

248.6

[M+Na-2H]-

565.17047

216.1

[M]+

544.19525

219.6

[M]-

544.19635

219.6

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

Schembl5775117

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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