CID 169502239

Carbamazepine-10,11-epoxide-n-glucuronide

Structural Information

Molecular Formula
C21H18N2O8
SMILES
C1=CC=C2C(=C1)C3=C(O3)C4=CC=CC=C4N2C(=O)NC5C(C(C(C(O5)C(=O)O)O)O)O
InChI
InChI=1S/C21H18N2O8/c24-13-14(25)18(20(27)28)31-19(15(13)26)22-21(29)23-11-7-3-1-5-9(11)16-17(30-16)10-6-2-4-8-12(10)23/h1-8,13-15,18-19,24-26H,(H,22,29)(H,27,28)
InChIKey
YHQWRKKRJNJDPG-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-(3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2(4),5,7,9,12,14-heptaene-11-carbonylamino)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

426.10632 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.11360 189.8
[M+Na]+ 449.09554 199.6
[M-H]- 425.09904 197.4
[M+NH4]+ 444.14014 192.0
[M+K]+ 465.06948 202.4
[M+H-H2O]+ 409.10358 183.5
[M+HCOO]- 471.10452 202.2
[M+CH3COO]- 485.12017 198.4
[M+Na-2H]- 447.08099 195.4
[M]+ 426.10577 195.4
[M]- 426.10687 195.4
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

No patent data available for this compound.