CID 5877508

Nsc628655

Structural Information

Molecular Formula
C22H21N3O5
SMILES
CC(=O)C1=C(C2=C(N1)C(=C(C=C2)OC)[N+](=O)[O-])CCNC(=O)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C22H21N3O5/c1-14(26)20-17(12-13-23-19(27)11-8-15-6-4-3-5-7-15)16-9-10-18(30-2)22(25(28)29)21(16)24-20/h3-11,24H,12-13H2,1-2H3,(H,23,27)/b11-8+
InChIKey
UCVMCGBMQOQNEJ-DHZHZOJOSA-N
Compound name
(E)-N-[2-(2-acetyl-6-methoxy-7-nitro-1H-indol-3-yl)ethyl]-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.14813 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.15541 196.5
[M+Na]+ 430.13735 201.3
[M-H]- 406.14085 201.7
[M+NH4]+ 425.18195 206.2
[M+K]+ 446.11129 191.9
[M+H-H2O]+ 390.14539 191.8
[M+HCOO]- 452.14633 218.0
[M+CH3COO]- 466.16198 218.1
[M+Na-2H]- 428.12280 199.0
[M]+ 407.14758 197.7
[M]- 407.14868 197.7
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.