CID 9831677

Schembl7978670

Structural Information

Molecular Formula
C39H46N4O7S
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=C(O4)C(=CC=C5)OC)O)(C)C
InChI
InChI=1S/C39H46N4O7S/c1-23(2)31(42-35(45)30-20-26-17-12-18-29(49-6)33(26)50-30)36(46)41-28(19-25-14-8-7-9-15-25)32(44)38(48)43-22-51-39(4,5)34(43)37(47)40-21-27-16-11-10-13-24(27)3/h7-18,20,23,28,31-32,34,44H,19,21-22H2,1-6H3,(H,40,47)(H,41,46)(H,42,45)/t28-,31-,32-,34+/m0/s1
InChIKey
WEISDQKSBWVZSQ-VTVOJNOMSA-N
Compound name
(4R)-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(7-methoxy-1-benzofuran-2-carbonyl)amino]-3-methylbutanoyl]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

714.3087 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.31598 267.2
[M+Na]+ 737.29792 263.6
[M-H]- 713.30142 277.5
[M+NH4]+ 732.34252 266.2
[M+K]+ 753.27186 264.7
[M+H-H2O]+ 697.30596 259.8
[M+HCOO]- 759.30690 273.9
[M+CH3COO]- 773.32255 285.5
[M+Na-2H]- 735.28337 259.4
[M]+ 714.30815 273.1
[M]- 714.30925 273.1
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

No patent data available for this compound.