CID 72008

Carbetimer

Structural Information

Molecular Formula
C24H31N3O8
SMILES
CC(C1C(C(=O)NC1=O)CCC(C(CCC(CC(=O)O)C(=O)N)C(=O)O)C(=O)N)C2=CC=CC=C2
InChI
InChI=1S/C24H31N3O8/c1-12(13-5-3-2-4-6-13)19-17(22(32)27-23(19)33)10-9-15(21(26)31)16(24(34)35)8-7-14(20(25)30)11-18(28)29/h2-6,12,14-17,19H,7-11H2,1H3,(H2,25,30)(H2,26,31)(H,28,29)(H,34,35)(H,27,32,33)
InChIKey
JEGDRZUZCKRZFN-UHFFFAOYSA-N
Compound name
2-[1-amino-4-[2,5-dioxo-4-(1-phenylethyl)pyrrolidin-3-yl]-1-oxobutan-2-yl]-5-carbamoylheptanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

10292
Patents

489.21112 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.21840 210.1
[M+Na]+ 512.20034 209.4
[M+NH4]+ 507.24494 207.9
[M+K]+ 528.17428 214.4
[M-H]- 488.20384 205.1
[M+Na-2H]- 510.18579 205.1
[M]+ 489.21057 207.1
[M]- 489.21167 207.1
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.