CID 3013209

(4r)-n-(1-adamantyl)-3-[(2s,3s)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenyl-butanoyl]-5,5-dimethyl-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C34H43N3O5S
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NC45CC6CC(C4)CC(C6)C5)(C)C)O
InChI
InChI=1S/C34H43N3O5S/c1-20-25(10-7-11-27(20)38)30(40)35-26(15-21-8-5-4-6-9-21)28(39)32(42)37-19-43-33(2,3)29(37)31(41)36-34-16-22-12-23(17-34)14-24(13-22)18-34/h4-11,22-24,26,28-29,38-39H,12-19H2,1-3H3,(H,35,40)(H,36,41)/t22?,23?,24?,26-,28-,29+,34?/m0/s1
InChIKey
WIYQWVTUWURXGM-ISXFMYFXSA-N
Compound name
(4R)-N-(1-adamantyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

605.29236 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.29964 226.7
[M+Na]+ 628.28158 220.3
[M-H]- 604.28508 223.1
[M+NH4]+ 623.32618 235.5
[M+K]+ 644.25552 218.9
[M+H-H2O]+ 588.28962 219.2
[M+HCOO]- 650.29056 217.9
[M+CH3COO]- 664.30621 226.1
[M+Na-2H]- 626.26703 228.5
[M]+ 605.29181 227.3
[M]- 605.29291 227.3
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.