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 213.0
[M+Na]+ 512.20034 210.5
[M-H]- 488.20384 212.0
[M+NH4]+ 507.24494 215.8
[M+K]+ 528.17428 209.8
[M+H-H2O]+ 472.20838 205.1
[M+HCOO]- 534.20932 221.6
[M+CH3COO]- 548.22497 242.3
[M+Na-2H]- 510.18579 200.1
[M]+ 489.21057 208.6
[M]- 489.21167 208.6
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.