CID 56842297

34922-45-7

Structural Information

Molecular Formula
C33H54N4O5
SMILES
CCCCCCCCCCCCCCCCCCN([C@@H](CC(=O)NC1=CC2=C(C=C1)C(=O)NN2)C(=O)O)C(=O)C(C)C
InChI
InChI=1S/C33H54N4O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-37(32(40)25(2)3)29(33(41)42)24-30(38)34-26-20-21-27-28(23-26)35-36-31(27)39/h20-21,23,25,29H,4-19,22,24H2,1-3H3,(H,34,38)(H,41,42)(H2,35,36,39)/t29-/m0/s1
InChIKey
POCYRCHYIYFFIA-LJAQVGFWSA-N
Compound name
(2S)-2-[2-methylpropanoyl(octadecyl)amino]-4-oxo-4-[(3-oxo-1,2-dihydroindazol-6-yl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.4094 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.416676 252.1
[M+Na]+ 609.398618 248.6
[M-H]- 585.402124 248.5
[M+NH4]+ 604.443223 252.8
[M+K]+ 625.372558 243.9
[M+H-H2O]+ 569.406660 241.6
[M+HCOO]- 631.407601 262.6
[M+CH3COO]- 645.423251 263.0
[M+Na-2H]- 607.384066 242.6
[M]+ 586.40885142 258.1
[M]- 586.40994858 258.1
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.