PubChemLite - Obatoclax (C20H19N3O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(N1)/C=C\2/C(=C/C(=C/3\C=C4C=CC=CC4=N3)/N2)OC)C

InChI

InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21,23H,1-3H3/b18-17-,19-10-

InChIKey

CVCLJVVBHYOXDC-IAZSKANUSA-N

Compound name

(2Z)-2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole

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]+	318.16008	175.8
[M+Na]+	340.14202	190.8
[M+NH4]+	335.18662	182.8
[M+K]+	356.11596	188.4
[M-H]-	316.14552	179.4
[M+Na-2H]-	338.12747	183.2
[M]+	317.15225	178.9
[M]-	317.15335	178.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

318.16008

175.8

[M+Na]+

340.14202

190.8

[M+NH4]+

335.18662

182.8

[M+K]+

356.11596

188.4

[M-H]-

316.14552

179.4

[M+Na-2H]-

338.12747

183.2

[M]+

317.15225

178.9

[M]-

317.15335

178.9

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

Obatoclax

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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