CID 55404

85826-21-7

Structural Information

Molecular Formula
C30H39N5O7
SMILES
CCN(CC)CCOC(=O)C1=CC=C(C=C1)OC2=NC(=NC(=N2)OC)OC3=CC=C(C=C3)C(=O)OCCN(CC)CC
InChI
InChI=1S/C30H39N5O7/c1-6-34(7-2)18-20-39-26(36)22-10-14-24(15-11-22)41-29-31-28(38-5)32-30(33-29)42-25-16-12-23(13-17-25)27(37)40-21-19-35(8-3)9-4/h10-17H,6-9,18-21H2,1-5H3
InChIKey
IBVJJXNUVGRLAB-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 4-[[4-[4-[2-(diethylamino)ethoxycarbonyl]phenoxy]-6-methoxy-1,3,5-triazin-2-yl]oxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.285 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.29228 240.6
[M+Na]+ 604.27422 241.4
[M-H]- 580.27772 247.6
[M+NH4]+ 599.31882 239.2
[M+K]+ 620.24816 241.0
[M+H-H2O]+ 564.28226 225.4
[M+HCOO]- 626.28320 258.9
[M+CH3COO]- 640.29885 266.8
[M+Na-2H]- 602.25967 239.0
[M]+ 581.28445 252.8
[M]- 581.28555 252.8
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.