PubChemLite - .gamma.-but-im-py-im-cooch2ch3 (C22H29N9O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=NC(=CN1C)NC(=O)C2=CC(=CN2C)NC(=O)C3=NC(=CN3C)NC(=O)CCCN

InChI

InChI=1S/C22H29N9O5/c1-5-36-22(35)19-27-16(12-31(19)4)28-20(33)14-9-13(10-29(14)2)24-21(34)18-26-15(11-30(18)3)25-17(32)7-6-8-23/h9-12H,5-8,23H2,1-4H3,(H,24,34)(H,25,32)(H,28,33)

InChIKey

BNSBGVYULTUFKQ-UHFFFAOYSA-N

Compound name

ethyl 4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate

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]+	500.23644	213.7
[M+Na]+	522.21838	218.0
[M-H]-	498.22188	220.8
[M+NH4]+	517.26298	218.1
[M+K]+	538.19232	216.6
[M+H-H2O]+	482.22642	203.3
[M+HCOO]-	544.22736	235.2
[M+CH3COO]-	558.24301	250.6
[M+Na-2H]-	520.20383	208.7
[M]+	499.22861	219.4
[M]-	499.22971	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.23644

213.7

[M+Na]+

522.21838

218.0

[M-H]-

498.22188

220.8

[M+NH4]+

517.26298

218.1

[M+K]+

538.19232

216.6

[M+H-H2O]+

482.22642

203.3

[M+HCOO]-

544.22736

235.2

[M+CH3COO]-

558.24301

250.6

[M+Na-2H]-

520.20383

208.7

[M]+

499.22861

219.4

[M]-

499.22971

219.4

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

.gamma.-but-im-py-im-cooch2ch3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe