CID 55399

85826-15-9

Structural Information

Molecular Formula
C33H46N6O6
SMILES
CCN(CC)CCOC(=O)C1=CC=C(C=C1)OC2=NC(=NC(=N2)N(CC)CC)OC3=CC=C(C=C3)C(=O)OCCN(CC)CC
InChI
InChI=1S/C33H46N6O6/c1-7-37(8-2)21-23-42-29(40)25-13-17-27(18-14-25)44-32-34-31(39(11-5)12-6)35-33(36-32)45-28-19-15-26(16-20-28)30(41)43-24-22-38(9-3)10-4/h13-20H,7-12,21-24H2,1-6H3
InChIKey
BUNGKFGOHZMSPW-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 4-[[4-(diethylamino)-6-[4-[2-(diethylamino)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.3479 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.35518 253.9
[M+Na]+ 645.33712 253.0
[M-H]- 621.34062 261.8
[M+NH4]+ 640.38172 251.3
[M+K]+ 661.31106 252.8
[M+H-H2O]+ 605.34516 238.2
[M+HCOO]- 667.34610 272.7
[M+CH3COO]- 681.36175 281.0
[M+Na-2H]- 643.32257 251.1
[M]+ 622.34735 266.4
[M]- 622.34845 266.4
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.