CID 11563365

Tp-104

Structural Information

Molecular Formula
C35H37N3O6
SMILES
CC(C)[C@@H](C(=O)NC(CC1=CC=C(C=C1)O)C=O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C35H37N3O6/c1-22(2)33(35(44)36-27(21-39)18-23-10-14-28(40)15-11-23)38-34(43)31(19-24-12-16-29(41)17-13-24)37-32(42)20-26-8-5-7-25-6-3-4-9-30(25)26/h3-17,21-22,27,31,33,40-41H,18-20H2,1-2H3,(H,36,44)(H,37,42)(H,38,43)/t27?,31-,33-/m0/s1
InChIKey
BOKINRZKCHWTCT-ODYHTTIYSA-N
Compound name
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

595.26825 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.27553 242.0
[M+Na]+ 618.25747 238.2
[M-H]- 594.26097 247.2
[M+NH4]+ 613.30207 241.2
[M+K]+ 634.23141 236.0
[M+H-H2O]+ 578.26551 230.6
[M+HCOO]- 640.26645 254.5
[M+CH3COO]- 654.28210 266.6
[M+Na-2H]- 616.24292 237.1
[M]+ 595.26770 240.8
[M]- 595.26880 240.8
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

patents stripe