CID 5273558

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

Structural Information

Molecular Formula
C25H33F2N3O5
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)CC3CCC3
InChI
InChI=1S/C25H33F2N3O5/c1-14(2)10-19(22(32)28-18(11-20(26)27)21(31)23(33)34)29-24(35)25(12-15-6-5-7-15)13-16-8-3-4-9-17(16)30-25/h3-4,8-9,14-15,18-20,30H,5-7,10-13H2,1-2H3,(H,28,32)(H,29,35)(H,33,34)/t18-,19-,25?/m0/s1
InChIKey
BBTFCGJPBBRQHO-NHDFCTKWSA-N
Compound name
(3S)-3-[[(2S)-2-[[2-(cyclobutylmethyl)-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

493.23883 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.24611 231.7
[M+Na]+ 516.22805 226.5
[M-H]- 492.23155 229.7
[M+NH4]+ 511.27265 231.5
[M+K]+ 532.20199 228.2
[M+H-H2O]+ 476.23609 216.4
[M+HCOO]- 538.23703 236.7
[M+CH3COO]- 552.25268 243.7
[M+Na-2H]- 514.21350 220.4
[M]+ 493.23828 233.5
[M]- 493.23938 233.5
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.