CID 393232

Nsc694859

Structural Information

Molecular Formula
C34H40N10O4
SMILES
C1=CC=C(C=C1)N(CCCN(CCC#N)C(=O)N)C(=O)NC2=CC=C(C=C2)NC(=O)N(CCCN(CCC#N)C(=O)N)C3=CC=CC=C3
InChI
InChI=1S/C34H40N10O4/c35-19-7-21-41(31(37)45)23-9-25-43(29-11-3-1-4-12-29)33(47)39-27-15-17-28(18-16-27)40-34(48)44(30-13-5-2-6-14-30)26-10-24-42(32(38)46)22-8-20-36/h1-6,11-18H,7-10,21-26H2,(H2,37,45)(H2,38,46)(H,39,47)(H,40,48)
InChIKey
TYWINWSATHJBSM-UHFFFAOYSA-N
Compound name
1-[3-[carbamoyl(2-cyanoethyl)amino]propyl]-3-[4-[[3-[carbamoyl(2-cyanoethyl)amino]propyl-phenylcarbamoyl]amino]phenyl]-1-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.3234 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.33068 256.2
[M+Na]+ 675.31262 254.5
[M-H]- 651.31612 259.5
[M+NH4]+ 670.35722 253.3
[M+K]+ 691.28656 253.7
[M+H-H2O]+ 635.32066 235.1
[M+HCOO]- 697.32160 266.8
[M+CH3COO]- 711.33725 286.4
[M+Na-2H]- 673.29807 248.5
[M]+ 652.32285 246.3
[M]- 652.32395 246.3
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.