CID 44390976

Tp-102

Structural Information

Molecular Formula
C31H35N3O6
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=CC=C3
InChI
InChI=1S/C31H35N3O6/c1-20(2)29(31(40)32-24(19-35)16-22-8-12-25(36)13-9-22)34-30(39)27(17-23-10-14-26(37)15-11-23)33-28(38)18-21-6-4-3-5-7-21/h3-15,19-20,24,27,29,36-37H,16-18H2,1-2H3,(H,32,40)(H,33,38)(H,34,39)/t24?,27-,29-/m0/s1
InChIKey
XTGWWZCPEOEIIX-TXJYOHDVSA-N
Compound name
(2S)-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

545.25256 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.25984 232.0
[M+Na]+ 568.24178 228.4
[M-H]- 544.24528 236.8
[M+NH4]+ 563.28638 232.5
[M+K]+ 584.21572 226.5
[M+H-H2O]+ 528.24982 220.9
[M+HCOO]- 590.25076 246.6
[M+CH3COO]- 604.26641 255.9
[M+Na-2H]- 566.22723 225.9
[M]+ 545.25201 230.4
[M]- 545.25311 230.4
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.