PubChemLite - Chembl177073 (C30H31N5O6S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6

InChI

InChI=1S/C30H31N5O6S/c1-42(39,40)34-21-8-9-24-23(15-21)20(16-31-24)14-26(30(37)38)33-29(36)18-7-10-27-25(13-18)32-28(19-11-12-41-17-19)35(27)22-5-3-2-4-6-22/h7-13,15-17,22,26,31,34H,2-6,14H2,1H3,(H,33,36)(H,37,38)/t26-/m0/s1

InChIKey

AZDMITMDQPSHOR-SANMLTNESA-N

Compound name

(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[5-(methanesulfonamido)-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]+	590.20678	228.1
[M+Na]+	612.18872	231.6
[M-H]-	588.19222	238.9
[M+NH4]+	607.23332	231.1
[M+K]+	628.16266	229.1
[M+H-H2O]+	572.19676	222.3
[M+HCOO]-	634.19770	237.3
[M+CH3COO]-	648.21335	233.7
[M+Na-2H]-	610.17417	226.4
[M]+	589.19895	232.1
[M]-	589.20005	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.20678

228.1

[M+Na]+

612.18872

231.6

[M-H]-

588.19222

238.9

[M+NH4]+

607.23332

231.1

[M+K]+

628.16266

229.1

[M+H-H2O]+

572.19676

222.3

[M+HCOO]-

634.19770

237.3

[M+CH3COO]-

648.21335

233.7

[M+Na-2H]-

610.17417

226.4

[M]+

589.19895

232.1

[M]-

589.20005

232.1

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

Chembl177073

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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