CID 504854

Butyl (4s)-5-(benzylamino)-4-[[1-[(4-fluorophenyl)methyl]indole-2-carbonyl]amino]-5-oxo-pentanoate

Structural Information

Molecular Formula
C32H34FN3O4
SMILES
CCCCOC(=O)CC[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)C2=CC3=CC=CC=C3N2CC4=CC=C(C=C4)F
InChI
InChI=1S/C32H34FN3O4/c1-2-3-19-40-30(37)18-17-27(31(38)34-21-23-9-5-4-6-10-23)35-32(39)29-20-25-11-7-8-12-28(25)36(29)22-24-13-15-26(33)16-14-24/h4-16,20,27H,2-3,17-19,21-22H2,1H3,(H,34,38)(H,35,39)/t27-/m0/s1
InChIKey
WOERHOXBJYFQEK-MHZLTWQESA-N
Compound name
butyl (4S)-5-(benzylamino)-4-[[1-[(4-fluorophenyl)methyl]indole-2-carbonyl]amino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.25336 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.26064 234.8
[M+Na]+ 566.24258 236.2
[M-H]- 542.24608 241.5
[M+NH4]+ 561.28718 239.2
[M+K]+ 582.21652 230.6
[M+H-H2O]+ 526.25062 221.9
[M+HCOO]- 588.25156 252.7
[M+CH3COO]- 602.26721 254.3
[M+Na-2H]- 564.22803 231.4
[M]+ 543.25281 238.1
[M]- 543.25391 238.1
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.