CID 367992

Nsc638212

Structural Information

Molecular Formula
C34H40N2O4
SMILES
CCC(C)CCOC(=O)C1=CC=C(C=C1)N=CC2=CC=C(C=C2)C=NC3=CC=C(C=C3)C(=O)OCCC(C)CC
InChI
InChI=1S/C34H40N2O4/c1-5-25(3)19-21-39-33(37)29-11-15-31(16-12-29)35-23-27-7-9-28(10-8-27)24-36-32-17-13-30(14-18-32)34(38)40-22-20-26(4)6-2/h7-18,23-26H,5-6,19-22H2,1-4H3
InChIKey
XMYCPMVMVIJCBS-UHFFFAOYSA-N
Compound name
3-methylpentyl 4-[[4-[[4-(3-methylpentoxycarbonyl)phenyl]iminomethyl]phenyl]methylideneamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.2988 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.30608 241.5
[M+Na]+ 563.28802 241.6
[M-H]- 539.29152 251.3
[M+NH4]+ 558.33262 246.0
[M+K]+ 579.26196 237.4
[M+H-H2O]+ 523.29606 228.3
[M+HCOO]- 585.29700 262.4
[M+CH3COO]- 599.31265 260.9
[M+Na-2H]- 561.27347 236.3
[M]+ 540.29825 247.7
[M]- 540.29935 247.7
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.