PubChemLite - Hexose-bound porphyra-334 (C20H32N2O13)

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)OCC2C(C(C(C(O2)O)O)O)O

InChI

InChI=1S/C20H32N2O13/c1-8(34-6-11-14(26)15(27)16(28)19(31)35-11)13(18(29)30)22-10-4-20(32,7-23)3-9(17(10)33-2)21-5-12(24)25/h8,11,13-16,19,22-23,26-28,31-32H,3-7H2,1-2H3,(H,24,25)(H,29,30)/t8-,11?,13+,14?,15?,16?,19?,20+/m1/s1

InChIKey

FSXFHOSBFSYGAX-HUXHAMOPSA-N

Compound name

(2S,3R)-2-[[(5R)-3-(carboxymethylimino)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohexen-1-yl]amino]-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]butanoic 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]+	509.19771	209.1
[M+Na]+	531.17965	209.5
[M-H]-	507.18315	205.3
[M+NH4]+	526.22425	209.4
[M+K]+	547.15359	205.7
[M+H-H2O]+	491.18769	195.6
[M+HCOO]-	553.18863	211.8
[M+CH3COO]-	567.20428	240.4
[M+Na-2H]-	529.16510	236.1
[M]+	508.18988	217.3
[M]-	508.19098	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.19771

209.1

[M+Na]+

531.17965

209.5

[M-H]-

507.18315

205.3

[M+NH4]+

526.22425

209.4

[M+K]+

547.15359

205.7

[M+H-H2O]+

491.18769

195.6

[M+HCOO]-

553.18863

211.8

[M+CH3COO]-

567.20428

240.4

[M+Na-2H]-

529.16510

236.1

[M]+

508.18988

217.3

[M]-

508.19098

217.3

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

Hexose-bound porphyra-334

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe