PubChemLite - Mycosporine-glutamicol-glucoside (C19H31NO12)

Structural Information

Molecular Formula

SMILES

COC1=C(CC(CC1=O)(CO)O)NC(CCC(=O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

InChI

InChI=1S/C19H31NO12/c1-30-17-10(4-19(29,8-22)5-11(17)23)20-9(2-3-13(24)25)7-31-18-16(28)15(27)14(26)12(6-21)32-18/h9,12,14-16,18,20-22,26-29H,2-8H2,1H3,(H,24,25)/t9?,12-,14-,15+,16-,18-,19?/m1/s1

InChIKey

LELNPYJXQDAQQF-HGFOIEFOSA-N

Compound name

4-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic 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]+	466.19191	200.1
[M+Na]+	488.17385	200.3
[M-H]-	464.17735	196.9
[M+NH4]+	483.21845	203.4
[M+K]+	504.14779	201.8
[M+H-H2O]+	448.18189	193.7
[M+HCOO]-	510.18283	205.1
[M+CH3COO]-	524.19848	227.5
[M+Na-2H]-	486.15930	196.2
[M]+	465.18408	199.6
[M]-	465.18518	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.19191

200.1

[M+Na]+

488.17385

200.3

[M-H]-

464.17735

196.9

[M+NH4]+

483.21845

203.4

[M+K]+

504.14779

201.8

[M+H-H2O]+

448.18189

193.7

[M+HCOO]-

510.18283

205.1

[M+CH3COO]-

524.19848

227.5

[M+Na-2H]-

486.15930

196.2

[M]+

465.18408

199.6

[M]-

465.18518

199.6

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

Mycosporine-glutamicol-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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