CID 492541

(3s)-3-[[(2s)-2-[[(2s,3s)-2-(benzyloxycarbonylamino)-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5,5-difluoro-2-hydroxy-pentanoic acid

Structural Information

Molecular Formula
C25H37F2N3O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(C(=O)O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C25H37F2N3O7/c1-5-15(4)20(30-25(36)37-13-16-9-7-6-8-10-16)23(33)29-18(11-14(2)3)22(32)28-17(12-19(26)27)21(31)24(34)35/h6-10,14-15,17-21,31H,5,11-13H2,1-4H3,(H,28,32)(H,29,33)(H,30,36)(H,34,35)/t15-,17-,18-,20-,21?/m0/s1
InChIKey
DUJGIPHJPBMHKQ-AXQJSXDQSA-N
Compound name
(3S)-5,5-difluoro-2-hydroxy-3-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

529.25995 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.26723 214.6
[M+Na]+ 552.24917 229.0
[M-H]- 528.25267 225.6
[M+NH4]+ 547.29377 226.5
[M+K]+ 568.22311 223.6
[M+H-H2O]+ 512.25721 217.0
[M+HCOO]- 574.25815 201.4
[M+CH3COO]- 588.27380 253.6
[M+Na-2H]- 550.23462 214.4
[M]+ 529.25940 205.0
[M]- 529.26050 205.0
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.