478-da maa (C19H30N2O12)

Structural Information

Molecular Formula

SMILES

CC(C(C(=O)O)NC1=CC(CC(=NCC(=O)O)C1OC)(COC2C(C(C(CO2)O)O)O)O)O

InChI

InChI=1S/C19H30N2O12/c1-8(22)13(17(28)29)21-10-4-19(30,3-9(16(10)31-2)20-5-12(24)25)7-33-18-15(27)14(26)11(23)6-32-18/h4,8,11,13-16,18,21-23,26-27,30H,3,5-7H2,1-2H3,(H,24,25)(H,28,29)

InChIKey

UUYGQNWMNPMULJ-UHFFFAOYSA-N

Compound name

2-[[5-(carboxymethylimino)-3-hydroxy-6-methoxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]cyclohexen-1-yl]amino]-3-hydroxybutanoic 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]+	479.187146	201.5
[M+Na]+	501.169088	200.3
[M-H]-	477.172594	199.3
[M+NH4]+	496.213693	204.2
[M+K]+	517.143028	203.5
[M+H-H2O]+	461.177130	195.0
[M+HCOO]-	523.178071	207.4
[M+CH3COO]-	537.193721	234.7
[M+Na-2H]-	499.154536	232.2
[M]+	478.17932142	199.6
[M]-	478.18041858	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.187146

201.5

[M+Na]+

501.169088

200.3

[M-H]-

477.172594

199.3

[M+NH4]+

496.213693

204.2

[M+K]+

517.143028

203.5

[M+H-H2O]+

461.177130

195.0

[M+HCOO]-

523.178071

207.4

[M+CH3COO]-

537.193721

234.7

[M+Na-2H]-

499.154536

232.2

[M]+

478.17932142

199.6

[M]-

478.18041858

199.6

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

478-da maa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe