CID 14150116

111631-54-0

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=CC(=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)50(38-43)63-54(68)53(67-52-40-45(32-35-49(52)65-66-67)60(74)79-46-28-24-23-25-29-46)55(69)64-51-39-44(31-34-48(51)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
WOTJWZAAEGFENZ-UHFFFAOYSA-N
Compound name
phenyl 3-[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
1
Annotation Hits

0
References

0
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 286.3
[M+Na]+ 1150.4681 293.1
[M-H]- 1126.4716 290.5
[M+NH4]+ 1145.5127 290.3
[M+K]+ 1166.4421 276.5
[M+H-H2O]+ 1110.4762 264.6
[M+HCOO]- 1172.4771 290.8
[M+CH3COO]- 1186.4928 344.4
[M+Na-2H]- 1148.4536 308.2
[M]+ 1127.4784 324.0
[M]- 1127.4794 324.0
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.