CID 15954146

(e)-ph-ch=ch-ch2-co-asn-(2s,3s)-ahpba-dtc-nh-tbu

Structural Information

Molecular Formula
C34H45N5O6S
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)C/C=C/C3=CC=CC=C3)O)C(=O)NC(C)(C)C)C
InChI
InChI=1S/C34H45N5O6S/c1-33(2,3)38-31(44)29-34(4,5)46-21-39(29)32(45)28(42)24(19-23-15-10-7-11-16-23)37-30(43)25(20-26(35)40)36-27(41)18-12-17-22-13-8-6-9-14-22/h6-17,24-25,28-29,42H,18-21H2,1-5H3,(H2,35,40)(H,36,41)(H,37,43)(H,38,44)/b17-12+/t24-,25-,28-,29+/m0/s1
InChIKey
GAUNZSDYXWVANF-YMPATUNGSA-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-[[(E)-4-phenylbut-3-enoyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.3091 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.31638 252.3
[M+Na]+ 674.29832 246.0
[M-H]- 650.30182 255.6
[M+NH4]+ 669.34292 251.8
[M+K]+ 690.27226 245.1
[M+H-H2O]+ 634.30636 244.3
[M+HCOO]- 696.30730 257.6
[M+CH3COO]- 710.32295 274.7
[M+Na-2H]- 672.28377 245.4
[M]+ 651.30855 251.0
[M]- 651.30965 251.0
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.