Nintedanib metabolite bibf 1202-glucuronide (C36H57N5O9)

Structural Information

Molecular Formula

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

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]+	704.422926	259.4
[M+Na]+	726.404868	257.5
[M-H]-	702.408374	251.4
[M+NH4]+	721.449473	257.6
[M+K]+	742.378808	256.0
[M+H-H2O]+	686.412910	239.8
[M+HCOO]-	748.413851	258.8
[M+CH3COO]-	762.429501	262.2
[M+Na-2H]-	724.390316	276.1
[M]+	703.41510142	269.0
[M]-	703.41619858	269.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

704.422926

259.4

[M+Na]+

726.404868

257.5

[M-H]-

702.408374

251.4

[M+NH4]+

721.449473

257.6

[M+K]+

742.378808

256.0

[M+H-H2O]+

686.412910

239.8

[M+HCOO]-

748.413851

258.8

[M+CH3COO]-

762.429501

262.2

[M+Na-2H]-

724.390316

276.1

[M]+

703.41510142

269.0

[M]-

703.41619858

269.0

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

Nintedanib metabolite bibf 1202-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe