Nintedanib metabolite m7 (C37H41N5O10)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	716.292616	252.4
[M+Na]+	738.274558	257.2
[M-H]-	714.278064	250.1
[M+NH4]+	733.319163	254.4
[M+K]+	754.248498	249.2
[M+H-H2O]+	698.282600	233.2
[M+HCOO]-	760.283541	255.7
[M+CH3COO]-	774.299191	259.1
[M+Na-2H]-	736.260006	268.6
[M]+	715.28479142	278.5
[M]-	715.28588858	278.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

716.292616

252.4

[M+Na]+

738.274558

257.2

[M-H]-

714.278064

250.1

[M+NH4]+

733.319163

254.4

[M+K]+

754.248498

249.2

[M+H-H2O]+

698.282600

233.2

[M+HCOO]-

760.283541

255.7

[M+CH3COO]-

774.299191

259.1

[M+Na-2H]-

736.260006

268.6

[M]+

715.28479142

278.5

[M]-

715.28588858

278.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nintedanib metabolite m7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe