CID 83950

Eucaf

Structural Information

Molecular Formula
C31H48Cl2N2O8
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(=O)OC[C@H]([C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl
InChI
InChI=1S/C31H48Cl2N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(36)43-23-28(37)42-22-26(34-31(39)30(32)33)29(38)24-18-20-25(21-19-24)35(40)41/h18-21,26,29-30,38H,2-17,22-23H2,1H3,(H,34,39)/t26-,29-/m1/s1
InChIKey
QEFDFGVDVZTFAK-GGXMVOPNSA-N
Compound name
[2-[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-2-oxoethyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

646.27875 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.28603 242.2
[M+Na]+ 669.26797 251.5
[M-H]- 645.27147 245.1
[M+NH4]+ 664.31257 253.7
[M+K]+ 685.24191 250.7
[M+H-H2O]+ 629.27601 238.4
[M+HCOO]- 691.27695 242.7
[M+CH3COO]- 705.29260 258.3
[M+Na-2H]- 667.25342 232.1
[M]+ 646.27820 240.4
[M]- 646.27930 240.4
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

patents stripe