PubChemLite - Brn 5835751 (C16H26N4O8)

Structural Information

Molecular Formula

SMILES

C(CC(=O)C(CN)(NCC(=O)O)O)/C=C/C=C/C(=O)C(CN)(NCC(=O)O)O

InChI

InChI=1S/C16H26N4O8/c17-9-15(27,19-7-13(23)24)11(21)5-3-1-2-4-6-12(22)16(28,10-18)20-8-14(25)26/h1-3,5,19-20,27-28H,4,6-10,17-18H2,(H,23,24)(H,25,26)/b2-1+,5-3+

InChIKey

GYVCVFFEXLFTBT-NRNIAZNESA-N

Compound name

2-[[(6E,8E)-1,12-diamino-11-(carboxymethylamino)-2,11-dihydroxy-3,10-dioxododeca-6,8-dien-2-yl]amino]acetic 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]+	403.18233	177.1
[M+Na]+	425.16427	185.9
[M-H]-	401.16777	187.4
[M+NH4]+	420.20887	174.8
[M+K]+	441.13821	177.1
[M+H-H2O]+	385.17231	168.8
[M+HCOO]-	447.17325	174.9
[M+CH3COO]-	461.18890	224.0
[M+Na-2H]-	423.14972	169.0
[M]+	402.17450	165.4
[M]-	402.17560	165.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.18233

177.1

[M+Na]+

425.16427

185.9

[M-H]-

401.16777

187.4

[M+NH4]+

420.20887

174.8

[M+K]+

441.13821

177.1

[M+H-H2O]+

385.17231

168.8

[M+HCOO]-

447.17325

174.9

[M+CH3COO]-

461.18890

224.0

[M+Na-2H]-

423.14972

169.0

[M]+

402.17450

165.4

[M]-

402.17560

165.4

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

Brn 5835751

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe