PubChemLite - Chembl224177 (C30H30N4O5)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@H](CC1=CNC2=C1C=C(C=C2)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6

InChI

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

InChIKey

NPWXKOPPRHLBAE-SANMLTNESA-N

Compound name

methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoate

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	218.1
[M+Na]+	549.21082	221.6
[M-H]-	525.21432	228.6
[M+NH4]+	544.25542	223.0
[M+K]+	565.18476	217.8
[M+H-H2O]+	509.21886	209.3
[M+HCOO]-	571.21980	231.2
[M+CH3COO]-	585.23545	224.4
[M+Na-2H]-	547.19627	212.8
[M]+	526.22105	219.9
[M]-	526.22215	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.22888

218.1

[M+Na]+

549.21082

221.6

[M-H]-

525.21432

228.6

[M+NH4]+

544.25542

223.0

[M+K]+

565.18476

217.8

[M+H-H2O]+

509.21886

209.3

[M+HCOO]-

571.21980

231.2

[M+CH3COO]-

585.23545

224.4

[M+Na-2H]-

547.19627

212.8

[M]+

526.22105

219.9

[M]-

526.22215

219.9

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

Chembl224177

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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