CID 272653

Nsc117276

Structural Information

Molecular Formula
C29H19NO7
SMILES
CC(=O)NC1=CC=C(C=C1)C(C2=C(C3=CC=CC=C3C(=O)C2=O)O)C4=C(C5=CC=CC=C5C(=O)C4=O)O
InChI
InChI=1S/C29H19NO7/c1-14(31)30-16-12-10-15(11-13-16)21(22-24(32)17-6-2-4-8-19(17)26(34)28(22)36)23-25(33)18-7-3-5-9-20(18)27(35)29(23)37/h2-13,21,32-33H,1H3,(H,30,31)
InChIKey
WTCCUDDGEBIXPK-UHFFFAOYSA-N
Compound name
N-[4-[bis(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

493.11615 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.12343 214.4
[M+Na]+ 516.10537 220.9
[M-H]- 492.10887 223.4
[M+NH4]+ 511.14997 220.7
[M+K]+ 532.07931 216.5
[M+H-H2O]+ 476.11341 203.5
[M+HCOO]- 538.11435 228.4
[M+CH3COO]- 552.13000 245.0
[M+Na-2H]- 514.09082 213.2
[M]+ 493.11560 214.7
[M]- 493.11670 214.7
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.