CID 21697878

Schembl2723558

Structural Information

Molecular Formula
C56H102Cl2N14
SMILES
CCCCN(C1CC(NC(C1)(C)C)(C)C)C2=NC(=NC(=N2)Cl)N(CCCCCCN(C3CC(NC(C3)(C)C)(C)C)C4=NC(=NC(=N4)N(CCCC)C5CC(NC(C5)(C)C)(C)C)Cl)C6CC(NC(C6)(C)C)(C)C
InChI
InChI=1S/C56H102Cl2N14/c1-19-21-27-69(39-31-49(3,4)65-50(5,6)32-39)45-59-43(57)61-47(63-45)71(41-35-53(11,12)67-54(13,14)36-41)29-25-23-24-26-30-72(42-37-55(15,16)68-56(17,18)38-42)48-62-44(58)60-46(64-48)70(28-22-20-2)40-33-51(7,8)66-52(9,10)34-40/h39-42,65-68H,19-38H2,1-18H3
InChIKey
SJMQTGDNXOOIOL-UHFFFAOYSA-N
Compound name
4-N-butyl-2-N-[6-[[4-[butyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-chloro-1,3,5-triazin-2-yl]-(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-6-chloro-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

1040.7789 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1041.7862 254.4
[M+Na]+ 1063.7681 262.5
[M-H]- 1039.7716 244.7
[M+NH4]+ 1058.8127 254.1
[M+K]+ 1079.7421 233.2
[M+H-H2O]+ 1023.7762 235.3
[M+HCOO]- 1085.7771 255.4
[M+CH3COO]- 1099.7928 258.5
[M+Na-2H]- 1061.7536 271.1
[M]+ 1040.7784 275.8
[M]- 1040.7794 275.8
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.