CID 3013192

4-thiazolidinecarboxylic acid, 3-[(2s,3s)-3-[[(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-1-oxo-4-phenylbutyl]-5,5-dimethyl-, 2-methyl-2-phenylhydrazide, (4r)-

Structural Information

Molecular Formula
C33H40N4O5S
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NN(C)C4=CC=CC=C4)(C)C)O
InChI
InChI=1S/C33H40N4O5S/c1-22-13-12-14-23(2)29(22)42-20-27(38)34-26(19-24-15-8-6-9-16-24)28(39)32(41)37-21-43-33(3,4)30(37)31(40)35-36(5)25-17-10-7-11-18-25/h6-18,26,28,30,39H,19-21H2,1-5H3,(H,34,38)(H,35,40)/t26-,28-,30+/m0/s1
InChIKey
CSFNEHOCQWBBTP-BTIIJPOSSA-N
Compound name
N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(N-methylanilino)carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

604.2719 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.27918 243.3
[M+Na]+ 627.26112 241.4
[M-H]- 603.26462 252.8
[M+NH4]+ 622.30572 246.1
[M+K]+ 643.23506 239.4
[M+H-H2O]+ 587.26916 233.2
[M+HCOO]- 649.27010 253.9
[M+CH3COO]- 663.28575 267.2
[M+Na-2H]- 625.24657 237.3
[M]+ 604.27135 245.8
[M]- 604.27245 245.8
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.