CID 474124

Schembl6580812

Structural Information

Molecular Formula
C26H31N3O6S
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC=C(C=C3)C(=O)O)O
InChI
InChI=1S/C26H31N3O6S/c1-26(2,3)28-23(32)20-14-36-15-29(20)24(33)21(30)19(13-16-7-5-4-6-8-16)27-22(31)17-9-11-18(12-10-17)25(34)35/h4-12,19-21,30H,13-15H2,1-3H3,(H,27,31)(H,28,32)(H,34,35)/t19-,20-,21-/m0/s1
InChIKey
YYCSEYRXESFWSE-ACRUOGEOSA-N
Compound name
4-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

513.19336 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.20064 219.4
[M+Na]+ 536.18258 217.3
[M-H]- 512.18608 223.7
[M+NH4]+ 531.22718 223.1
[M+K]+ 552.15652 215.2
[M+H-H2O]+ 496.19062 211.3
[M+HCOO]- 558.19156 226.2
[M+CH3COO]- 572.20721 241.2
[M+Na-2H]- 534.16803 213.7
[M]+ 513.19281 218.2
[M]- 513.19391 218.2
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