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

47
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

patents stripe