PubChemLite - Chembl590373 (C30H29N5O5)

Structural Information

Molecular Formula

SMILES

C[C@H](C(=O)NC1=CC2=C(C=C1)NC(=C2)C(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6

InChI

InChI=1S/C30H29N5O5/c1-17(28(36)32-21-8-9-23-20(13-21)15-25(33-23)30(38)39)31-29(37)18-7-10-26-24(14-18)34-27(19-11-12-40-16-19)35(26)22-5-3-2-4-6-22/h7-17,22,33H,2-6H2,1H3,(H,31,37)(H,32,36)(H,38,39)/t17-/m1/s1

InChIKey

NFFYFDLPEGTDLD-QGZVFWFLSA-N

Compound name

5-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]-1H-indole-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]+	540.22414	218.1
[M+Na]+	562.20608	220.4
[M-H]-	538.20958	228.8
[M+NH4]+	557.25068	222.0
[M+K]+	578.18002	217.2
[M+H-H2O]+	522.21412	209.6
[M+HCOO]-	584.21506	231.5
[M+CH3COO]-	598.23071	223.9
[M+Na-2H]-	560.19153	213.5
[M]+	539.21631	218.3
[M]-	539.21741	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.22414

218.1

[M+Na]+

562.20608

220.4

[M-H]-

538.20958

228.8

[M+NH4]+

557.25068

222.0

[M+K]+

578.18002

217.2

[M+H-H2O]+

522.21412

209.6

[M+HCOO]-

584.21506

231.5

[M+CH3COO]-

598.23071

223.9

[M+Na-2H]-

560.19153

213.5

[M]+

539.21631

218.3

[M]-

539.21741

218.3

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

Chembl590373

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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