CID 501847

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

Structural Information

Molecular Formula
C34H47N5O7S
SMILES
CC1=C(C(=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)C
InChI
InChI=1S/C34H47N5O7S/c1-20-12-11-15-25(21(20)2)46-18-27(41)36-24(17-26(35)40)30(43)37-23(16-22-13-9-8-10-14-22)28(42)32(45)39-19-47-34(6,7)29(39)31(44)38-33(3,4)5/h8-15,23-24,28-29,42H,16-19H2,1-7H3,(H2,35,40)(H,36,41)(H,37,43)(H,38,44)/t23-,24-,28-,29+/m0/s1
InChIKey
SIZQSVVLHMXIFJ-PJEHFJQTSA-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-(2,3-dimethylphenoxy)acetyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.31964 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.32692 254.4
[M+Na]+ 692.30886 248.8
[M-H]- 668.31236 258.3
[M+NH4]+ 687.35346 253.5
[M+K]+ 708.28280 249.8
[M+H-H2O]+ 652.31690 246.9
[M+HCOO]- 714.31784 259.5
[M+CH3COO]- 728.33349 280.9
[M+Na-2H]- 690.29431 270.6
[M]+ 669.31909 256.0
[M]- 669.32019 256.0
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.