CID 501845

M-(ipr-o)-ph-o-ch2co-asn-(2s,3s)-ahpba-dtc-nh-tbu

Structural Information

Molecular Formula
C35H49N5O8S
SMILES
CC(C)OC1=CC=CC(=C1)OCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NC(C)(C)C)(C)C)O
InChI
InChI=1S/C35H49N5O8S/c1-21(2)48-24-15-11-14-23(17-24)47-19-28(42)37-26(18-27(36)41)31(44)38-25(16-22-12-9-8-10-13-22)29(43)33(46)40-20-49-35(6,7)30(40)32(45)39-34(3,4)5/h8-15,17,21,25-26,29-30,43H,16,18-20H2,1-7H3,(H2,36,41)(H,37,42)(H,38,44)(H,39,45)/t25-,26-,29-,30+/m0/s1
InChIKey
BAZMCUWWCPLZFC-RPQLRNILSA-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-(3-propan-2-yloxyphenoxy)acetyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.3302 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.33748 258.6
[M+Na]+ 722.31942 253.2
[M-H]- 698.32292 262.0
[M+NH4]+ 717.36402 256.1
[M+K]+ 738.29336 253.7
[M+H-H2O]+ 682.32746 251.1
[M+HCOO]- 744.32840 262.8
[M+CH3COO]- 758.34405 285.1
[M+Na-2H]- 720.30487 274.3
[M]+ 699.32965 285.6
[M]- 699.33075 285.6
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.