PubChemLite - Chebi:66065 (C27H52N6O7)

Structural Information

Molecular Formula

SMILES

CCCCC=[N+](CCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)[O-]

InChI

InChI=1S/C27H52N6O7/c1-2-3-9-20-31(38)21-12-8-19-30-25(35)14-16-27(37)33(40)23-11-5-7-18-29-24(34)13-15-26(36)32(39)22-10-4-6-17-28/h20,39-40H,2-19,21-23,28H2,1H3,(H,29,34)(H,30,35)

InChIKey

BVRULQCEMCYBAM-UHFFFAOYSA-N

Compound name

N-[4-[[4-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]butyl]pentan-1-imine oxide

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]+	573.39708	260.4
[M+Na]+	595.37902	272.4
[M-H]-	571.38252	269.6
[M+NH4]+	590.42362	266.7
[M+K]+	611.35296	267.8
[M+H-H2O]+	555.38706	250.3
[M+HCOO]-	617.38800	249.5
[M+CH3COO]-	631.40365	261.5
[M+Na-2H]-	593.36447	247.5
[M]+	572.38925	243.7
[M]-	572.39035	243.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.39708

260.4

[M+Na]+

595.37902

272.4

[M-H]-

571.38252

269.6

[M+NH4]+

590.42362

266.7

[M+K]+

611.35296

267.8

[M+H-H2O]+

555.38706

250.3

[M+HCOO]-

617.38800

249.5

[M+CH3COO]-

631.40365

261.5

[M+Na-2H]-

593.36447

247.5

[M]+

572.38925

243.7

[M]-

572.39035

243.7

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

Chebi:66065

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe