CID 474127

Schembl6575892

Structural Information

Molecular Formula
C25H32N4O5S
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=C(C(=CC=C3)O)N)O
InChI
InChI=1S/C25H32N4O5S/c1-25(2,3)28-23(33)18-13-35-14-29(18)24(34)21(31)17(12-15-8-5-4-6-9-15)27-22(32)16-10-7-11-19(30)20(16)26/h4-11,17-18,21,30-31H,12-14,26H2,1-3H3,(H,27,32)(H,28,33)/t17-,18-,21-/m0/s1
InChIKey
MGXRMXSBCVHVSR-WFXMLNOXSA-N
Compound name
(4R)-3-[(2S,3S)-3-[(2-amino-3-hydroxybenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

500.20935 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.21663 216.8
[M+Na]+ 523.19857 215.4
[M-H]- 499.20207 220.9
[M+NH4]+ 518.24317 221.0
[M+K]+ 539.17251 212.5
[M+H-H2O]+ 483.20661 208.5
[M+HCOO]- 545.20755 224.8
[M+CH3COO]- 559.22320 242.4
[M+Na-2H]- 521.18402 211.4
[M]+ 500.20880 213.9
[M]- 500.20990 213.9
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

patents stripe