CID 362249

Nsc625853

Structural Information

Molecular Formula
C33H32N8O4
SMILES
CC1=CC=C(C=C1)C(=O)CC2=NC3=NN=C(N3C2=O)CCCCCCCC4=NN=C5N4C(=O)C(=N5)CC(=O)C6=CC=C(C=C6)C
InChI
InChI=1S/C33H32N8O4/c1-20-10-14-22(15-11-20)26(42)18-24-30(44)40-28(36-38-32(40)34-24)8-6-4-3-5-7-9-29-37-39-33-35-25(31(45)41(29)33)19-27(43)23-16-12-21(2)13-17-23/h10-17H,3-9,18-19H2,1-2H3
InChIKey
NDPWTKVYCANXMB-UHFFFAOYSA-N
Compound name
6-[2-(4-methylphenyl)-2-oxoethyl]-3-[7-[6-[2-(4-methylphenyl)-2-oxoethyl]-5-oxoimidazo[2,1-c][1,2,4]triazol-3-yl]heptyl]imidazo[2,1-c][1,2,4]triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.25464 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.26192 241.4
[M+Na]+ 627.24386 249.1
[M-H]- 603.24736 250.2
[M+NH4]+ 622.28846 242.0
[M+K]+ 643.21780 242.3
[M+H-H2O]+ 587.25190 230.3
[M+HCOO]- 649.25284 254.0
[M+CH3COO]- 663.26849 246.6
[M+Na-2H]- 625.22931 230.2
[M]+ 604.25409 251.6
[M]- 604.25519 251.6
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.