CID 71236569

Lamotrigine n5-glucuronide

Structural Information

Molecular Formula
C15H15Cl2N5O6
SMILES
C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C15H15Cl2N5O6/c16-5-3-1-2-4(6(5)17)7-12(20-15(18)22-21-7)19-13-10(25)8(23)9(24)11(28-13)14(26)27/h1-3,8-11,13,23-25H,(H,26,27)(H3,18,19,20,22)/t8-,9-,10+,11-,13+/m0/s1
InChIKey
RARLFTPVZSDFBL-XPORZQOISA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

431.03995 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.04723 194.0
[M+Na]+ 454.02917 201.9
[M-H]- 430.03267 195.7
[M+NH4]+ 449.07377 196.7
[M+K]+ 470.00311 197.3
[M+H-H2O]+ 414.03721 185.6
[M+HCOO]- 476.03815 196.4
[M+CH3COO]- 490.05380 224.1
[M+Na-2H]- 452.01462 192.6
[M]+ 431.03940 193.7
[M]- 431.04050 193.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe