PubChemLite - Schembl5116312 (C30H31N7O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](CC1=CC=C(C=C1)C2=NNN=N2)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6

InChI

InChI=1S/C30H31N7O4/c1-2-41-30(39)25(16-19-8-10-20(11-9-19)27-33-35-36-34-27)32-29(38)21-12-13-26-24(17-21)31-28(22-14-15-40-18-22)37(26)23-6-4-3-5-7-23/h8-15,17-18,23,25H,2-7,16H2,1H3,(H,32,38)(H,33,34,35,36)/t25-/m0/s1

InChIKey

KKQIEGXDHGOZCO-VWLOTQADSA-N

Compound name

ethyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[4-(2H-tetrazol-5-yl)phenyl]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]+	554.25108	219.3
[M+Na]+	576.23302	222.4
[M-H]-	552.23652	229.6
[M+NH4]+	571.27762	218.3
[M+K]+	592.20696	217.8
[M+H-H2O]+	536.24106	207.1
[M+HCOO]-	598.24200	231.2
[M+CH3COO]-	612.25765	224.4
[M+Na-2H]-	574.21847	214.1
[M]+	553.24325	220.8
[M]-	553.24435	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.25108

219.3

[M+Na]+

576.23302

222.4

[M-H]-

552.23652

229.6

[M+NH4]+

571.27762

218.3

[M+K]+

592.20696

217.8

[M+H-H2O]+

536.24106

207.1

[M+HCOO]-

598.24200

231.2

[M+CH3COO]-

612.25765

224.4

[M+Na-2H]-

574.21847

214.1

[M]+

553.24325

220.8

[M]-

553.24435

220.8

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

Schembl5116312

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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