CID 16727982

Schembl7993113

Structural Information

Molecular Formula
C39H45N5O5S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)C4=CC5=CC=CC=C5N=C4)O)(C)C
InChI
InChI=1S/C39H45N5O5S/c1-24(2)32(43-35(46)29-20-27-16-11-12-18-30(27)40-22-29)36(47)42-31(19-26-14-7-6-8-15-26)33(45)38(49)44-23-50-39(4,5)34(44)37(48)41-21-28-17-10-9-13-25(28)3/h6-18,20,22,24,31-34,45H,19,21,23H2,1-5H3,(H,41,48)(H,42,47)(H,43,46)/t31-,32-,33-,34+/m0/s1
InChIKey
ZOQXZUZCBQGVDM-GZXHTMMISA-N
Compound name
(4R)-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-3-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-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

695.31415 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.32143 257.8
[M+Na]+ 718.30337 253.1
[M-H]- 694.30687 264.5
[M+NH4]+ 713.34797 255.2
[M+K]+ 734.27731 251.0
[M+H-H2O]+ 678.31141 247.9
[M+HCOO]- 740.31235 261.5
[M+CH3COO]- 754.32800 282.5
[M+Na-2H]- 716.28882 251.9
[M]+ 695.31360 258.1
[M]- 695.31470 258.1
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