CID 504873

(2s)-2-[[1-[(4-fluorophenyl)methyl]indole-2-carbonyl]amino]-n-(3-hydroxy-4-methoxy-phenyl)-n'-trityl-pentanediamide

Structural Information

Molecular Formula
C47H41FN4O5
SMILES
COC1=C(C=C(C=C1)NC(=O)[C@H](CCC(=O)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)C5=CC6=CC=CC=C6N5CC7=CC=C(C=C7)F)O
InChI
InChI=1S/C47H41FN4O5/c1-57-43-27-25-38(30-42(43)53)49-45(55)39(50-46(56)41-29-33-13-11-12-20-40(33)52(41)31-32-21-23-37(48)24-22-32)26-28-44(54)51-47(34-14-5-2-6-15-34,35-16-7-3-8-17-35)36-18-9-4-10-19-36/h2-25,27,29-30,39,53H,26,28,31H2,1H3,(H,49,55)(H,50,56)(H,51,54)/t39-/m0/s1
InChIKey
HUDFMYSWXIUUPB-KDXMTYKHSA-N
Compound name
(2S)-2-[[1-[(4-fluorophenyl)methyl]indole-2-carbonyl]amino]-N-(3-hydroxy-4-methoxyphenyl)-N'-tritylpentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

760.3061 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.31338 269.0
[M+Na]+ 783.29532 265.9
[M-H]- 759.29882 282.0
[M+NH4]+ 778.33992 261.4
[M+K]+ 799.26926 261.2
[M+H-H2O]+ 743.30336 253.1
[M+HCOO]- 805.30430 281.7
[M+CH3COO]- 819.31995 269.2
[M+Na-2H]- 781.28077 267.8
[M]+ 760.30555 267.7
[M]- 760.30665 267.7
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.