PubChemLite - Henatinib (C25H29FN4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(NC2=C1C(=O)N(CCC2)C[C@@H](CN3CCOCC3)O)/C=C\4/C5=C(C=CC(=C5)F)NC4=O

InChI

InChI=1S/C25H29FN4O4/c1-15-22(12-19-18-11-16(26)4-5-20(18)28-24(19)32)27-21-3-2-6-30(25(33)23(15)21)14-17(31)13-29-7-9-34-10-8-29/h4-5,11-12,17,27,31H,2-3,6-10,13-14H2,1H3,(H,28,32)/b19-12-/t17-/m1/s1

InChIKey

MCTXSDCWFQAGFS-UEXNTNOUSA-N

Compound name

2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one

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]+	469.22458	214.9
[M+Na]+	491.20652	218.9
[M-H]-	467.21002	218.0
[M+NH4]+	486.25112	219.3
[M+K]+	507.18046	215.0
[M+H-H2O]+	451.21456	203.7
[M+HCOO]-	513.21550	218.0
[M+CH3COO]-	527.23115	218.9
[M+Na-2H]-	489.19197	206.0
[M]+	468.21675	205.5
[M]-	468.21785	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.22458

214.9

[M+Na]+

491.20652

218.9

[M-H]-

467.21002

218.0

[M+NH4]+

486.25112

219.3

[M+K]+

507.18046

215.0

[M+H-H2O]+

451.21456

203.7

[M+HCOO]-

513.21550

218.0

[M+CH3COO]-

527.23115

218.9

[M+Na-2H]-

489.19197

206.0

[M]+

468.21675

205.5

[M]-

468.21785

205.5

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

Henatinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe