CID 492546

(3s)-5,5-difluoro-3-[[(2s)-2-[[(2s,3s)-2-[(4-methoxycarbonylphenyl)methoxycarbonylamino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-2-oxo-pentanoic acid

Structural Information

Molecular Formula
C27H37F2N3O9
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)OCC1=CC=C(C=C1)C(=O)OC
InChI
InChI=1S/C27H37F2N3O9/c1-6-15(4)21(32-27(39)41-13-16-7-9-17(10-8-16)26(38)40-5)24(35)31-19(11-14(2)3)23(34)30-18(12-20(28)29)22(33)25(36)37/h7-10,14-15,18-21H,6,11-13H2,1-5H3,(H,30,34)(H,31,35)(H,32,39)(H,36,37)/t15-,18-,19-,21-/m0/s1
InChIKey
OQILEVVEOXNXAN-QTWZMDIBSA-N
Compound name
(3S)-5,5-difluoro-3-[[(2S)-2-[[(2S,3S)-2-[(4-methoxycarbonylphenyl)methoxycarbonylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

585.24976 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.25704 224.4
[M+Na]+ 608.23898 239.8
[M-H]- 584.24248 239.4
[M+NH4]+ 603.28358 242.2
[M+K]+ 624.21292 235.2
[M+H-H2O]+ 568.24702 229.6
[M+HCOO]- 630.24796 211.3
[M+CH3COO]- 644.26361 265.5
[M+Na-2H]- 606.22443 219.0
[M]+ 585.24921 217.0
[M]- 585.25031 217.0
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.