CID 53424029

Youfrentdyziro-uhfffaoysa-n

Structural Information

Molecular Formula
C29H45N3O4
SMILES
CCCCCCCCCCCCCCCCCC=C(CC(=O)NC1=CC2=C(C=C1)C(=O)NN2)C(=O)O
InChI
InChI=1S/C29H45N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(29(35)36)21-27(33)30-24-19-20-25-26(22-24)31-32-28(25)34/h18-20,22H,2-17,21H2,1H3,(H,30,33)(H,35,36)(H2,31,32,34)
InChIKey
YOUFRENTDYZIRO-UHFFFAOYSA-N
Compound name
2-[2-oxo-2-[(3-oxo-1,2-dihydroindazol-6-yl)amino]ethyl]icos-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.341 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.348276 229.7
[M+Na]+ 522.330218 229.7
[M-H]- 498.333724 225.1
[M+NH4]+ 517.374823 234.0
[M+K]+ 538.304158 221.7
[M+H-H2O]+ 482.338260 219.7
[M+HCOO]- 544.339201 241.8
[M+CH3COO]- 558.354851 239.6
[M+Na-2H]- 520.315666 223.8
[M]+ 499.34045142 233.7
[M]- 499.34154858 233.7
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.