PubChemLite - Porphyra 334 (C14H22N2O8)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H](C(=O)O)NC1=C(C(=NCC(=O)O)C[C@](C1)(CO)O)OC)O

InChI

InChI=1S/C14H22N2O8/c1-7(18)11(13(21)22)16-9-4-14(23,6-17)3-8(12(9)24-2)15-5-10(19)20/h7,11,16-18,23H,3-6H2,1-2H3,(H,19,20)(H,21,22)/t7-,11+,14+/m1/s1

InChIKey

AWCCBAPDJMUZOK-HFHAVAFHSA-N

Compound name

(2S,3R)-2-[[(5R)-3-(carboxymethylimino)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohexen-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]+	347.14488	174.1
[M+Na]+	369.12682	176.3
[M-H]-	345.13032	171.5
[M+NH4]+	364.17142	185.3
[M+K]+	385.10076	176.6
[M+H-H2O]+	329.13486	168.8
[M+HCOO]-	391.13580	188.1
[M+CH3COO]-	405.15145	210.1
[M+Na-2H]-	367.11227	172.1
[M]+	346.13705	172.5
[M]-	346.13815	172.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.14488

174.1

[M+Na]+

369.12682

176.3

[M-H]-

345.13032

171.5

[M+NH4]+

364.17142

185.3

[M+K]+

385.10076

176.6

[M+H-H2O]+

329.13486

168.8

[M+HCOO]-

391.13580

188.1

[M+CH3COO]-

405.15145

210.1

[M+Na-2H]-

367.11227

172.1

[M]+

346.13705

172.5

[M]-

346.13815

172.5

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

Porphyra 334

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe