CID 44630026

1225023-87-9

Structural Information

Molecular Formula
C27H23N3O8
SMILES
C1=CC=C2C(=C1)C3(C4=CC=CC=C4C2(ON3C(=O)NC5=CC=C(C=C5)[N+](=O)[O-])CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C27H23N3O8/c31-23(32)13-15-26-19-5-1-3-7-21(19)27(16-14-24(33)34,22-8-4-2-6-20(22)26)38-29(26)25(35)28-17-9-11-18(12-10-17)30(36)37/h1-12H,13-16H2,(H,28,35)(H,31,32)(H,33,34)
InChIKey
IGXYVYDHRNQRAA-UHFFFAOYSA-N
Compound name
3-[1-(2-carboxyethyl)-16-[(4-nitrophenyl)carbamoyl]-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-8-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

517.1485 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.15578 208.7
[M+Na]+ 540.13772 219.2
[M+NH4]+ 535.18232 216.1
[M+K]+ 556.11166 213.3
[M-H]- 516.14122 211.2
[M+Na-2H]- 538.12317 210.6
[M]+ 517.14795 210.8
[M]- 517.14905 210.8
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

patents stripe