CID 169502018

Nintedanib metabolite bibf 1202-glucuronide

Structural Information

Molecular Formula
C36H57N5O9
SMILES
CN1CCN(CC1)CC(=O)N(C)C2CCC(CC2)N/C(=C\3/C4CCC(CC4NC3=O)C(=O)C5C(C(C(C(O5)C(=O)O)O)O)O)/C6CCCCC6
InChI
InChI=1S/C36H57N5O9/c1-39-14-16-41(17-15-39)19-26(42)40(2)23-11-9-22(10-12-23)37-28(20-6-4-3-5-7-20)27-24-13-8-21(18-25(24)38-35(27)47)29(43)33-31(45)30(44)32(46)34(50-33)36(48)49/h20-25,30-34,37,44-46H,3-19H2,1-2H3,(H,38,47)(H,48,49)/b28-27-
InChIKey
ZWLCLBVLMQMOGO-DQSJHHFOSA-N
Compound name
6-[(3Z)-3-[cyclohexyl-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]cyclohexyl]amino]methylidene]-2-oxo-3a,4,5,6,7,7a-hexahydro-1H-indole-6-carbonyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

703.41565 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.42293 259.4
[M+Na]+ 726.40487 257.5
[M-H]- 702.40837 251.4
[M+NH4]+ 721.44947 257.6
[M+K]+ 742.37881 256.0
[M+H-H2O]+ 686.41291 239.8
[M+HCOO]- 748.41385 258.8
[M+CH3COO]- 762.42950 262.2
[M+Na-2H]- 724.39032 276.1
[M]+ 703.41510 269.0
[M]- 703.41620 269.0
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.