CID 381713

Nsc668573

Structural Information

Molecular Formula
C35H44N2O9
SMILES
CC(C)N(CC(C1=CC(=C(C=C1[N+](=O)[O-])OCC2=CC=CC=C2)OCC3=CC=CC=C3)OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C35H44N2O9/c1-24(2)36(32(38)45-34(3,4)5)21-31(44-33(39)46-35(6,7)8)27-19-29(42-22-25-15-11-9-12-16-25)30(20-28(27)37(40)41)43-23-26-17-13-10-14-18-26/h9-20,24,31H,21-23H2,1-8H3
InChIKey
FWFGIDMYZVWNOA-UHFFFAOYSA-N
Compound name
tert-butyl [2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-1-[2-nitro-4,5-bis(phenylmethoxy)phenyl]ethyl] carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.3047 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.31198 252.7
[M+Na]+ 659.29392 249.4
[M-H]- 635.29742 261.4
[M+NH4]+ 654.33852 236.5
[M+K]+ 675.26786 247.5
[M+H-H2O]+ 619.30196 245.3
[M+HCOO]- 681.30290 235.7
[M+CH3COO]- 695.31855 264.0
[M+Na-2H]- 657.27937 252.7
[M]+ 636.30415 260.1
[M]- 636.30525 260.1
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.