PubChemLite - Aflatoxin b1exo-8,9-epoxide-gsh (C27H29N3O13S)

Structural Information

Molecular Formula

SMILES

COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5[C@H]([C@@H](OC5OC4=C1)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O

InChI

InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/t10?,11?,20?,21-,26?,27+/m1/s1

InChIKey

LYDBAPNRLUDIAS-NCQSKUNESA-N

Compound name

2-amino-5-[[1-(carboxymethylamino)-3-[[(4R,5S)-4-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraen-5-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic 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]+	636.14938	243.3
[M+Na]+	658.13132	244.8
[M-H]-	634.13482	245.6
[M+NH4]+	653.17592	246.9
[M+K]+	674.10526	255.3
[M+H-H2O]+	618.13936	235.2
[M+HCOO]-	680.14030	248.1
[M+CH3COO]-	694.15595	251.7
[M+Na-2H]-	656.11677	260.9
[M]+	635.14155	267.2
[M]-	635.14265	267.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.14938

243.3

[M+Na]+

658.13132

244.8

[M-H]-

634.13482

245.6

[M+NH4]+

653.17592

246.9

[M+K]+

674.10526

255.3

[M+H-H2O]+

618.13936

235.2

[M+HCOO]-

680.14030

248.1

[M+CH3COO]-

694.15595

251.7

[M+Na-2H]-

656.11677

260.9

[M]+

635.14155

267.2

[M]-

635.14265

267.2

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

Aflatoxin b1exo-8,9-epoxide-gsh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe