CID 10031336

155863-03-9

Structural Information

Molecular Formula
C29H24N3O6
SMILES
C1CC2=C(C=CC(=C2)C3=NC=C(O3)C4=CC=[N+](C=C4)CC5=CC(=CC=C5)C(=O)ON6C(=O)CCC6=O)OC1
InChI
InChI=1S/C29H24N3O6/c33-26-8-9-27(34)32(26)38-29(35)23-4-1-3-19(15-23)18-31-12-10-20(11-13-31)25-17-30-28(37-25)22-6-7-24-21(16-22)5-2-14-36-24/h1,3-4,6-7,10-13,15-17H,2,5,8-9,14,18H2/q+1
InChIKey
KYAQUNNDKCHIGM-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 3-[[4-[2-(3,4-dihydro-2H-chromen-6-yl)-1,3-oxazol-5-yl]pyridin-1-ium-1-yl]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.1665 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.17378 224.0
[M+Na]+ 533.15572 228.4
[M-H]- 509.15922 238.1
[M+NH4]+ 528.20032 225.7
[M+K]+ 549.12966 219.9
[M+H-H2O]+ 493.16376 214.2
[M+HCOO]- 555.16470 236.0
[M+CH3COO]- 569.18035 230.3
[M+Na-2H]- 531.14117 221.4
[M]+ 510.16595 223.6
[M]- 510.16705 223.6
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.