CID 66751253

Obatoclax

Structural Information

Molecular Formula
C20H19N3O
SMILES
CC1=CC(=C(N1)/C=C\2/C(=CC(=C3C=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-WQFBLXOWSA-N
Compound name
2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

247
References

7474
Patents

317.1528 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.160076 175.6
[M+Na]+ 340.142018 188.0
[M-H]- 316.145524 182.8
[M+NH4]+ 335.186623 191.9
[M+K]+ 356.115958 179.8
[M+H-H2O]+ 300.150060 167.9
[M+HCOO]- 362.151001 198.0
[M+CH3COO]- 376.166651 187.7
[M+Na-2H]- 338.127466 174.3
[M]+ 317.15225142 178.4
[M]- 317.15334858 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.