CID 11404337

Obatoclax

Structural Information

Molecular Formula
C20H19N3O
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

compound 2d structure
5
Annotation Hits

247
References

7277
Patents

317.1528 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.16008 175.6
[M+Na]+ 340.14202 188.0
[M-H]- 316.14552 182.8
[M+NH4]+ 335.18662 191.9
[M+K]+ 356.11596 179.8
[M+H-H2O]+ 300.15006 167.9
[M+HCOO]- 362.15100 198.0
[M+CH3COO]- 376.16665 187.7
[M+Na-2H]- 338.12747 174.3
[M]+ 317.15225 178.4
[M]- 317.15335 178.4
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.