CID 492545

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

Structural Information

Molecular Formula
C25H36F2N4O6
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)NCC1=CC=CC=C1
InChI
InChI=1S/C25H36F2N4O6/c1-5-15(4)20(31-25(37)28-13-16-9-7-6-8-10-16)23(34)30-18(11-14(2)3)22(33)29-17(12-19(26)27)21(32)24(35)36/h6-10,14-15,17-20H,5,11-13H2,1-4H3,(H,29,33)(H,30,34)(H,35,36)(H2,28,31,37)/t15-,17-,18-,20-/m0/s1
InChIKey
SXXUFDIZOMMCJH-CAIZAGQASA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S,3S)-2-(benzylcarbamoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.2603 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.26758 214.9
[M+Na]+ 549.24952 232.2
[M-H]- 525.25302 228.5
[M+NH4]+ 544.29412 227.6
[M+K]+ 565.22346 225.6
[M+H-H2O]+ 509.25756 217.2
[M+HCOO]- 571.25850 202.2
[M+CH3COO]- 585.27415 258.1
[M+Na-2H]- 547.23497 215.8
[M]+ 526.25975 203.9
[M]- 526.26085 203.9
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.