PubChemLite - Schembl5123041 (C32H33N5O6)

Structural Information

Molecular Formula

SMILES

CN1C=C(C2=C1C=CC(=C2)OCC(=O)O)C[C@@H](C(=O)N)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6

InChI

InChI=1S/C32H33N5O6/c1-36-16-21(24-15-23(8-10-27(24)36)43-18-29(38)39)14-26(30(33)40)35-32(41)19-7-9-28-25(13-19)34-31(20-11-12-42-17-20)37(28)22-5-3-2-4-6-22/h7-13,15-17,22,26H,2-6,14,18H2,1H3,(H2,33,40)(H,35,41)(H,38,39)/t26-/m0/s1

InChIKey

RODRBOHDJKECOH-SANMLTNESA-N

Compound name

2-[3-[(2S)-3-amino-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-oxopropyl]-1-methylindol-5-yl]oxyacetic 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]+	584.25038	230.0
[M+Na]+	606.23232	232.0
[M-H]-	582.23582	241.4
[M+NH4]+	601.27692	232.5
[M+K]+	622.20626	229.9
[M+H-H2O]+	566.24036	221.1
[M+HCOO]-	628.24130	243.5
[M+CH3COO]-	642.25695	235.3
[M+Na-2H]-	604.21777	223.5
[M]+	583.24255	233.2
[M]-	583.24365	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.25038

230.0

[M+Na]+

606.23232

232.0

[M-H]-

582.23582

241.4

[M+NH4]+

601.27692

232.5

[M+K]+

622.20626

229.9

[M+H-H2O]+

566.24036

221.1

[M+HCOO]-

628.24130

243.5

[M+CH3COO]-

642.25695

235.3

[M+Na-2H]-

604.21777

223.5

[M]+

583.24255

233.2

[M]-

583.24365

233.2

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

Schembl5123041

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe