CID 5273561

(3s)-3-[[(2s)-2-[[6-(carboxymethyloxy)indoline-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-5,5-difluoro-2-oxo-pentanoic acid

Structural Information

Molecular Formula
C22H27F2N3O8
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)C1CC2=C(N1)C=C(C=C2)OCC(=O)O
InChI
InChI=1S/C22H27F2N3O8/c1-10(2)5-15(20(31)26-14(8-17(23)24)19(30)22(33)34)27-21(32)16-6-11-3-4-12(7-13(11)25-16)35-9-18(28)29/h3-4,7,10,14-17,25H,5-6,8-9H2,1-2H3,(H,26,31)(H,27,32)(H,28,29)(H,33,34)/t14-,15-,16?/m0/s1
InChIKey
ILJUSLWWFCHLNC-KSCSMHSMSA-N
Compound name
(3S)-3-[[(2S)-2-[[6-(carboxymethoxy)-2,3-dihydro-1H-indole-2-carbonyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

499.17664 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.18392 209.9
[M+Na]+ 522.16586 208.1
[M-H]- 498.16936 205.0
[M+NH4]+ 517.21046 213.9
[M+K]+ 538.13980 208.5
[M+H-H2O]+ 482.17390 201.3
[M+HCOO]- 544.17484 217.0
[M+CH3COO]- 558.19049 242.3
[M+Na-2H]- 520.15131 200.2
[M]+ 499.17609 206.9
[M]- 499.17719 206.9
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.