CID 5460816

Aflatoxin b1exo-8,9-epoxide-gsh

Structural Information

Molecular Formula
C27H29N3O13S
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

compound 2d structure
2
Annotation Hits

5
References

0
Patents

635.1421 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.14938 247.3
[M+Na]+ 658.13132 252.2
[M+NH4]+ 653.17592 250.1
[M+K]+ 674.10526 250.9
[M-H]- 634.13482 244.0
[M+Na-2H]- 656.11677 259.3
[M]+ 635.14155 248.4
[M]- 635.14265 248.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.