CID 15957433

(3r)-3-[[(2r)-2-[[2-[2-(carboxymethyl)phenyl]acetyl]amino]-4-methyl-pentanoyl]amino]-5,5-difluoro-2-oxo-pentanoic acid

Structural Information

Molecular Formula
C21H26F2N2O7
SMILES
CC(C)C[C@H](C(=O)N[C@H](CC(F)F)C(=O)C(=O)O)NC(=O)CC1=CC=CC=C1CC(=O)O
InChI
InChI=1S/C21H26F2N2O7/c1-11(2)7-15(20(30)25-14(10-16(22)23)19(29)21(31)32)24-17(26)8-12-5-3-4-6-13(12)9-18(27)28/h3-6,11,14-16H,7-10H2,1-2H3,(H,24,26)(H,25,30)(H,27,28)(H,31,32)/t14-,15-/m1/s1
InChIKey
VLTPULHGVOCCMK-HUUCEWRRSA-N
Compound name
(3R)-3-[[(2R)-2-[[2-[2-(carboxymethyl)phenyl]acetyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.1708 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.17808 204.4
[M+Na]+ 479.16002 203.6
[M-H]- 455.16352 201.0
[M+NH4]+ 474.20462 206.0
[M+K]+ 495.13396 203.6
[M+H-H2O]+ 439.16806 194.9
[M+HCOO]- 501.16900 191.3
[M+CH3COO]- 515.18465 236.9
[M+Na-2H]- 477.14547 194.4
[M]+ 456.17025 202.2
[M]- 456.17135 202.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.