CID 16727974

Schembl7996319

Structural Information

Molecular Formula
C39H44N4O7S
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=CC(=O)C5=CC=CC=C5O4)O)(C)C
InChI
InChI=1S/C39H44N4O7S/c1-23(2)32(42-35(46)31-20-29(44)27-17-11-12-18-30(27)50-31)36(47)41-28(19-25-14-7-6-8-15-25)33(45)38(49)43-22-51-39(4,5)34(43)37(48)40-21-26-16-10-9-13-24(26)3/h6-18,20,23,28,32-34,45H,19,21-22H2,1-5H3,(H,40,48)(H,41,47)(H,42,46)/t28-,32-,33-,34+/m0/s1
InChIKey
SZEBLKOAILRDME-JWDVHEBFSA-N
Compound name
(4R)-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(4-oxochromene-2-carbonyl)amino]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

2
Patents

712.2931 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.30038 264.6
[M+Na]+ 735.28232 260.4
[M-H]- 711.28582 273.4
[M+NH4]+ 730.32692 261.3
[M+K]+ 751.25626 260.9
[M+H-H2O]+ 695.29036 255.3
[M+HCOO]- 757.29130 269.0
[M+CH3COO]- 771.30695 286.4
[M+Na-2H]- 733.26777 258.4
[M]+ 712.29255 267.3
[M]- 712.29365 267.3
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