CID 86573593

Bis(10-acetamido-2-nitro-decyl) 4-methylbenzene-1,2-dicarboxylate

Structural Information

Molecular Formula
C33H52N4O10
SMILES
CC1=CC(=C(C=C1)C(=O)OCC(CCCCCCCCNC(=O)C)[N+](=O)[O-])C(=O)OCC(CCCCCCCCNC(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C33H52N4O10/c1-25-18-19-30(32(40)46-23-28(36(42)43)16-12-8-4-6-10-14-20-34-26(2)38)31(22-25)33(41)47-24-29(37(44)45)17-13-9-5-7-11-15-21-35-27(3)39/h18-19,22,28-29H,4-17,20-21,23-24H2,1-3H3,(H,34,38)(H,35,39)
InChIKey
ICSWGVXUZQDLRR-UHFFFAOYSA-N
Compound name
bis(10-acetamido-2-nitrodecyl) 4-methylbenzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.36835 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.37563 258.4
[M+Na]+ 687.35757 266.6
[M-H]- 663.36107 266.2
[M+NH4]+ 682.40217 272.3
[M+K]+ 703.33151 267.0
[M+H-H2O]+ 647.36561 245.3
[M+HCOO]- 709.36655 255.4
[M+CH3COO]- 723.38220 263.0
[M+Na-2H]- 685.34302 246.8
[M]+ 664.36780 246.5
[M]- 664.36890 246.5
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.