CID 15954149

1tna-o-ch2-co-asn-(2s,3s)-ahpba-dtc-nh-tbu

Structural Information

Molecular Formula
C36H49N5O7S
SMILES
CC1([C@H](N(CS1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)COC3=CC=CC4=C3CCCC4)O)C(=O)NC(C)(C)C)C
InChI
InChI=1S/C36H49N5O7S/c1-35(2,3)40-33(46)31-36(4,5)49-21-41(31)34(47)30(44)25(18-22-12-7-6-8-13-22)39-32(45)26(19-28(37)42)38-29(43)20-48-27-17-11-15-23-14-9-10-16-24(23)27/h6-8,11-13,15,17,25-26,30-31,44H,9-10,14,16,18-21H2,1-5H3,(H2,37,42)(H,38,43)(H,39,45)(H,40,46)/t25-,26-,30-,31+/m0/s1
InChIKey
LSESWIYNZJRNMZ-QYRZKEDASA-N
Compound name
(2S)-N-[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

695.33527 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.34255 254.3
[M+Na]+ 718.32449 246.2
[M-H]- 694.32799 257.2
[M+NH4]+ 713.36909 252.6
[M+K]+ 734.29843 247.5
[M+H-H2O]+ 678.33253 247.2
[M+HCOO]- 740.33347 255.7
[M+CH3COO]- 754.34912 284.1
[M+Na-2H]- 716.30994 274.4
[M]+ 695.33472 252.7
[M]- 695.33582 252.7
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.