CID 169501935

Nintedanib metabolite m7

Structural Information

Molecular Formula
C37H41N5O10
SMILES
CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)OC6C(C(C(C(O6)C(=O)O)O)O)O
InChI
InChI=1S/C37H41N5O10/c1-40-15-17-42(18-16-40)20-27(43)41(2)24-12-10-23(11-13-24)38-29(21-7-5-4-6-8-21)28-25-14-9-22(36(49)50-3)19-26(25)39-34(28)52-37-32(46)30(44)31(45)33(51-37)35(47)48/h4-14,19,30-33,37,39,44-46H,15-18,20H2,1-3H3,(H,47,48)
InChIKey
JROGHVBMGOVGEE-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-[[6-methoxycarbonyl-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

715.28534 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.29262 252.4
[M+Na]+ 738.27456 257.2
[M-H]- 714.27806 250.1
[M+NH4]+ 733.31916 254.4
[M+K]+ 754.24850 249.2
[M+H-H2O]+ 698.28260 233.2
[M+HCOO]- 760.28354 255.7
[M+CH3COO]- 774.29919 259.1
[M+Na-2H]- 736.26001 268.6
[M]+ 715.28479 278.5
[M]- 715.28589 278.5
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.