CID 5482516

Chembl2371316

Structural Information

Molecular Formula
C22H29F2N3O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C22H29F2N3O7/c1-4-12(2)17(27-22(33)34-11-14-8-6-5-7-9-14)20(30)25-13(3)19(29)26-15(10-16(23)24)18(28)21(31)32/h5-9,12-13,15-17H,4,10-11H2,1-3H3,(H,25,30)(H,26,29)(H,27,33)(H,31,32)/t12-,13-,15-,17-/m0/s1
InChIKey
QSHRUPUGFAKTBV-HPZZRFSDSA-N
Compound name
(3S)-5,5-difluoro-3-[[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

485.19736 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.20464 213.4
[M+Na]+ 508.18658 210.7
[M-H]- 484.19008 216.5
[M+NH4]+ 503.23118 217.6
[M+K]+ 524.16052 212.2
[M+H-H2O]+ 468.19462 203.0
[M+HCOO]- 530.19556 197.2
[M+CH3COO]- 544.21121 245.5
[M+Na-2H]- 506.17203 203.4
[M]+ 485.19681 196.0
[M]- 485.19791 196.0
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

No patent data available for this compound.