PubChemLite - Chembl368163 (C30H30N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(N1)C=CC(=C2)O)C[C@@H](C(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6

InChI

InChI=1S/C30H30N4O5/c1-17-22(23-14-21(35)8-9-24(23)31-17)15-26(30(37)38)33-29(36)18-7-10-27-25(13-18)32-28(19-11-12-39-16-19)34(27)20-5-3-2-4-6-20/h7-14,16,20,26,31,35H,2-6,15H2,1H3,(H,33,36)(H,37,38)/t26-/m0/s1

InChIKey

SUNAANIBEXOPDO-SANMLTNESA-N

Compound name

(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)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]+	527.22888	218.5
[M+Na]+	549.21082	222.3
[M-H]-	525.21432	228.2
[M+NH4]+	544.25542	223.0
[M+K]+	565.18476	218.0
[M+H-H2O]+	509.21886	210.3
[M+HCOO]-	571.21980	230.1
[M+CH3COO]-	585.23545	224.5
[M+Na-2H]-	547.19627	212.4
[M]+	526.22105	219.2
[M]-	526.22215	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.22888

218.5

[M+Na]+

549.21082

222.3

[M-H]-

525.21432

228.2

[M+NH4]+

544.25542

223.0

[M+K]+

565.18476

218.0

[M+H-H2O]+

509.21886

210.3

[M+HCOO]-

571.21980

230.1

[M+CH3COO]-

585.23545

224.5

[M+Na-2H]-

547.19627

212.4

[M]+

526.22105

219.2

[M]-

526.22215

219.2

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

Chembl368163

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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