CID 16727984

Schembl7991071

Structural Information

Molecular Formula
C39H45N5O6S
SMILES
CC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC([C@H]2C(=O)NCC3=CC=CC=C3C)(C)C)O)NC(=O)COC4=CC5=C(C=C4)N=CC=C5
InChI
InChI=1S/C39H45N5O6S/c1-5-30(42-33(45)23-50-29-17-18-31-27(21-29)16-11-19-40-31)36(47)43-32(20-26-13-7-6-8-14-26)34(46)38(49)44-24-51-39(3,4)35(44)37(48)41-22-28-15-10-9-12-25(28)2/h6-19,21,30,32,34-35,46H,5,20,22-24H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/t30-,32-,34-,35+/m0/s1
InChIKey
ZFQMKJHBQRDKLL-JALCOMQYSA-N
Compound name
(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-[[(2S)-2-[(2-quinolin-6-yloxyacetyl)amino]butanoyl]amino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

711.3091 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.31638 260.3
[M+Na]+ 734.29832 255.4
[M-H]- 710.30182 266.9
[M+NH4]+ 729.34292 257.0
[M+K]+ 750.27226 253.5
[M+H-H2O]+ 694.30636 249.8
[M+HCOO]- 756.30730 265.1
[M+CH3COO]- 770.32295 283.8
[M+Na-2H]- 732.28377 255.7
[M]+ 711.30855 262.3
[M]- 711.30965 262.3
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

patents stripe