CID 9807572

Ae-3763

Structural Information

Molecular Formula
C23H34F3N5O7
SMILES
CC(C)[C@@H](C(=O)C(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)CN2CCN(C2=O)CC(=O)O
InChI
InChI=1S/C23H34F3N5O7/c1-12(2)17(19(35)23(24,25)26)28-20(36)14-6-5-7-31(14)21(37)18(13(3)4)27-15(32)10-29-8-9-30(22(29)38)11-16(33)34/h12-14,17-18H,5-11H2,1-4H3,(H,27,32)(H,28,36)(H,33,34)/t14-,17-,18-/m0/s1
InChIKey
DHQQXRRWRZFGDW-WBAXXEDZSA-N
Compound name
2-[3-[2-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-2-oxoethyl]-2-oxoimidazolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

85
Patents

549.241 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.24828 211.7
[M+Na]+ 572.23022 206.5
[M+NH4]+ 567.27482 207.1
[M+K]+ 588.20416 214.7
[M-H]- 548.23372 201.3
[M+Na-2H]- 570.21567 204.4
[M]+ 549.24045 206.2
[M]- 549.24155 206.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe