CID 24837382

97670-11-6

Structural Information

Molecular Formula
C30H31N5O6
SMILES
COC1=CC=C(C=C1)NC(=O)O/N=C/CC(C2=CC=CC=C2)N3CC4CCC(C3)N4C(=O)C5=CC=CC=C5[N+](=O)[O-]
InChI
InChI=1S/C30H31N5O6/c1-40-25-15-11-22(12-16-25)32-30(37)41-31-18-17-27(21-7-3-2-4-8-21)33-19-23-13-14-24(20-33)34(23)29(36)26-9-5-6-10-28(26)35(38)39/h2-12,15-16,18,23-24,27H,13-14,17,19-20H2,1H3,(H,32,37)/b31-18+
InChIKey
LCBMUBCAVXSAHB-FDAWAROLSA-N
Compound name
[(E)-[3-[8-(2-nitrobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-phenylpropylidene]amino] N-(4-methoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.2274 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.23468 226.4
[M+Na]+ 580.21662 223.3
[M-H]- 556.22012 235.0
[M+NH4]+ 575.26122 228.0
[M+K]+ 596.19056 216.2
[M+H-H2O]+ 540.22466 217.5
[M+HCOO]- 602.22560 241.6
[M+CH3COO]- 616.24125 250.8
[M+Na-2H]- 578.20207 228.0
[M]+ 557.22685 223.5
[M]- 557.22795 223.5
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.