CID 14047908

133296-90-9

Structural Information

Molecular Formula
C60H75Cl2N5O12
SMILES
CCCCCCCCCCCCOC(=O)C(C)OC(=O)C1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)NC2=C(C=CC(=C2)C(=O)OC(C)C(=O)OCCCCCCCCCCCC)Cl)N3C4=C(C=C(C=C4)C(=O)OC5=CC=CC=C5)N=N3
InChI
InChI=1S/C60H75Cl2N5O12/c1-5-7-9-11-13-15-17-19-21-26-36-75-56(70)41(3)77-58(72)43-30-33-47(61)49(38-43)63-54(68)53(67-52-35-32-45(40-51(52)65-66-67)60(74)79-46-28-24-23-25-29-46)55(69)64-50-39-44(31-34-48(50)62)59(73)78-42(4)57(71)76-37-27-22-20-18-16-14-12-10-8-6-2/h23-25,28-35,38-42,53H,5-22,26-27,36-37H2,1-4H3,(H,63,68)(H,64,69)
InChIKey
QNFYWCABCJNDPF-UHFFFAOYSA-N
Compound name
phenyl 1-[1,3-bis[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-1,3-dioxopropan-2-yl]benzotriazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

1127.4789 Da
Monoisotopic Mass

18.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1128.4862 298.3
[M+Na]+ 1150.4681 305.3
[M+NH4]+ 1145.5127 303.8
[M+K]+ 1166.4421 301.2
[M-H]- 1126.4716 299.9
[M+Na-2H]- 1148.4536 318.1
[M]+ 1127.4784 302.8
[M]- 1127.4794 302.8
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

patents stripe