CID 101606261

Gxocttreuvbqjv-uhfffaoysa-n

Structural Information

Molecular Formula
C47H68Cl2N2O10
SMILES
CCCCCCCCCCCCOC(=O)C(C)OC(=O)C1=CC(=C(C=C1)Cl)NC(=O)CC(=O)NC2=C(C=CC(=C2)C(=O)OC(C)C(=O)OCCCCCCCCCCCC)Cl
InChI
InChI=1S/C47H68Cl2N2O10/c1-5-7-9-11-13-15-17-19-21-23-29-58-44(54)34(3)60-46(56)36-25-27-38(48)40(31-36)50-42(52)33-43(53)51-41-32-37(26-28-39(41)49)47(57)61-35(4)45(55)59-30-24-22-20-18-16-14-12-10-8-6-2/h25-28,31-32,34-35H,5-24,29-30,33H2,1-4H3,(H,50,52)(H,51,53)
InChIKey
GXOCTTREUVBQJV-UHFFFAOYSA-N
Compound name
(1-dodecoxy-1-oxopropan-2-yl) 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxopropanoyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

890.4251 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.43238 283.0
[M+Na]+ 913.41432 295.9
[M-H]- 889.41782 288.9
[M+NH4]+ 908.45892 300.6
[M+K]+ 929.38826 295.2
[M+H-H2O]+ 873.42236 288.9
[M+HCOO]- 935.42330 282.3
[M+CH3COO]- 949.43895 312.9
[M+Na-2H]- 911.39977 270.9
[M]+ 890.42455 286.9
[M]- 890.42565 286.9
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.