CID 487924

(3s)-3-[(2s)-2-({(2s)-2-[(5-chloro(2-thienyl))methyl]indolin-2-yl}carbonylamino)-4-methylpentanoylamino]-5,5-difluoro-2-oxopentanoic acid

Structural Information

Molecular Formula
C25H28ClF2N3O5S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)[C@]1(CC2=CC=CC=C2N1)CC3=CC=C(S3)Cl
InChI
InChI=1S/C25H28ClF2N3O5S/c1-13(2)9-18(22(33)29-17(10-20(27)28)21(32)23(34)35)30-24(36)25(12-15-7-8-19(26)37-15)11-14-5-3-4-6-16(14)31-25/h3-8,13,17-18,20,31H,9-12H2,1-2H3,(H,29,33)(H,30,36)(H,34,35)/t17-,18-,25-/m0/s1
InChIKey
QPWLWXWLZMDWHO-RPPIVITFSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-[(5-chlorothiophen-2-yl)methyl]-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

2
References

0
Patents

555.1406 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.14788 223.6
[M+Na]+ 578.12982 223.9
[M-H]- 554.13332 223.9
[M+NH4]+ 573.17442 231.8
[M+K]+ 594.10376 220.2
[M+H-H2O]+ 538.13786 217.9
[M+HCOO]- 600.13880 224.5
[M+CH3COO]- 614.15445 247.3
[M+Na-2H]- 576.11527 214.9
[M]+ 555.14005 225.2
[M]- 555.14115 225.2
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.