CID 3058174

74692-70-9

Structural Information

Molecular Formula
C26H28Cl3N5O9
SMILES
C1=CC(=CC=C1C2OC3[C@H](OC(C3O2)NC(=O)N(CCCl)N=O)COC(=O)C4=CC=C(C=C4)[N+](=O)[O-])N(CCCl)CCCl
InChI
InChI=1S/C26H28Cl3N5O9/c27-9-12-32(13-10-28)18-5-3-17(4-6-18)25-42-21-20(15-40-24(35)16-1-7-19(8-2-16)34(38)39)41-23(22(21)43-25)30-26(36)33(31-37)14-11-29/h1-8,20-23,25H,9-15H2,(H,30,36)/t20-,21?,22?,23?,25?/m1/s1
InChIKey
TXAMKKDHSYSZJM-AXYUOHRYSA-N
Compound name
[(6R)-2-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[2-chloroethyl(nitroso)carbamoyl]amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.0953 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.10258 261.1
[M+Na]+ 682.08452 259.3
[M-H]- 658.08802 273.3
[M+NH4]+ 677.12912 262.0
[M+K]+ 698.05846 257.8
[M+H-H2O]+ 642.09256 258.3
[M+HCOO]- 704.09350 268.0
[M+CH3COO]- 718.10915 269.9
[M+Na-2H]- 680.06997 259.1
[M]+ 659.09475 271.6
[M]- 659.09585 271.6
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.