CID 5273557

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

Structural Information

Molecular Formula
C26H35F2N3O5
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)C1(CC2=CC=CC=C2N1)C3CCCCC3
InChI
InChI=1S/C26H35F2N3O5/c1-15(2)12-20(23(33)29-19(13-21(27)28)22(32)24(34)35)30-25(36)26(17-9-4-3-5-10-17)14-16-8-6-7-11-18(16)31-26/h6-8,11,15,17,19-21,31H,3-5,9-10,12-14H2,1-2H3,(H,29,33)(H,30,36)(H,34,35)/t19-,20-,26?/m0/s1
InChIKey
YMOROWYLKHYOQE-JRPFNRNASA-N
Compound name
(3S)-3-[[(2S)-2-[(2-cyclohexyl-1,3-dihydroindole-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

507.2545 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.26178 218.8
[M+Na]+ 530.24372 214.9
[M-H]- 506.24722 216.6
[M+NH4]+ 525.28832 224.7
[M+K]+ 546.21766 212.9
[M+H-H2O]+ 490.25176 210.0
[M+HCOO]- 552.25270 223.2
[M+CH3COO]- 566.26835 244.3
[M+Na-2H]- 528.22917 209.5
[M]+ 507.25395 209.6
[M]- 507.25505 209.6
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.