PubChemLite - .gamma.-but-im-im-im-py-cooch3 (C26H32N12O6)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)OC)NC(=O)C2=NC(=CN2C)NC(=O)C3=NC(=CN3C)NC(=O)C4=NC(=CN4C)NC(=O)CCCN

InChI

InChI=1S/C26H32N12O6/c1-35-10-14(9-15(35)26(43)44-5)28-23(40)20-31-17(12-37(20)3)33-25(42)22-32-18(13-38(22)4)34-24(41)21-30-16(11-36(21)2)29-19(39)7-6-8-27/h9-13H,6-8,27H2,1-5H3,(H,28,40)(H,29,39)(H,33,42)(H,34,41)

InChIKey

VXMVVMCHXJDXOQ-UHFFFAOYSA-N

Compound name

methyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-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]+	609.26408	236.2
[M+Na]+	631.24602	242.2
[M-H]-	607.24952	230.8
[M+NH4]+	626.29062	237.7
[M+K]+	647.21996	240.3
[M+H-H2O]+	591.25406	215.6
[M+HCOO]-	653.25500	238.8
[M+CH3COO]-	667.27065	271.5
[M+Na-2H]-	629.23147	234.7
[M]+	608.25625	262.1
[M]-	608.25735	262.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.26408

236.2

[M+Na]+

631.24602

242.2

[M-H]-

607.24952

230.8

[M+NH4]+

626.29062

237.7

[M+K]+

647.21996

240.3

[M+H-H2O]+

591.25406

215.6

[M+HCOO]-

653.25500

238.8

[M+CH3COO]-

667.27065

271.5

[M+Na-2H]-

629.23147

234.7

[M]+

608.25625

262.1

[M]-

608.25735

262.1

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

.gamma.-but-im-im-im-py-cooch3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe