586-da maa (C26H42N4O11)

Structural Information

Molecular Formula

SMILES

COC1=C(CC(CC1=NCCCC(C(=O)O)N)(CO)O)NCCCC(C(=O)O)NC2=C(C(=O)CC(C2)(CO)O)OC

InChI

InChI=1S/C26H42N4O11/c1-40-21-17(28-7-3-5-15(27)23(34)35)9-25(38,13-31)10-18(21)29-8-4-6-16(24(36)37)30-19-11-26(39,14-32)12-20(33)22(19)41-2/h15-16,29-32,38-39H,3-14,27H2,1-2H3,(H,34,35)(H,36,37)

InChIKey

GLWLWAYOMIEVPH-UHFFFAOYSA-N

Compound name

5-[[3-(4-amino-4-carboxybutyl)imino-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohexen-1-yl]amino]-2-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]pentanoic 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]+	587.292306	220.0
[M+Na]+	609.274248	222.0
[M-H]-	585.277754	217.3
[M+NH4]+	604.318853	221.0
[M+K]+	625.248188	216.3
[M+H-H2O]+	569.282290	203.4
[M+HCOO]-	631.283231	223.1
[M+CH3COO]-	645.298881	262.7
[M+Na-2H]-	607.259696	250.5
[M]+	586.28448142	234.4
[M]-	586.28557858	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.292306

220.0

[M+Na]+

609.274248

222.0

[M-H]-

585.277754

217.3

[M+NH4]+

604.318853

221.0

[M+K]+

625.248188

216.3

[M+H-H2O]+

569.282290

203.4

[M+HCOO]-

631.283231

223.1

[M+CH3COO]-

645.298881

262.7

[M+Na-2H]-

607.259696

250.5

[M]+

586.28448142

234.4

[M]-

586.28557858

234.4

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

586-da maa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe