CID 16727973

Schembl7993105

Structural Information

Molecular Formula
C38H44N4O6S
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=C5O4)O)(C)C
InChI
InChI=1S/C38H44N4O6S/c1-23(2)31(41-34(44)30-20-26-16-11-12-18-29(26)48-30)35(45)40-28(19-25-14-7-6-8-15-25)32(43)37(47)42-22-49-38(4,5)33(42)36(46)39-21-27-17-10-9-13-24(27)3/h6-18,20,23,28,31-33,43H,19,21-22H2,1-5H3,(H,39,46)(H,40,45)(H,41,44)/t28-,31-,32-,33+/m0/s1
InChIKey
TVVDLBIKGGVLAW-OOUBJREFSA-N
Compound name
(4R)-3-[(2S,3S)-3-[[(2S)-2-(1-benzofuran-2-carbonylamino)-3-methylbutanoyl]amino]-2-hydroxy-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

684.29816 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.30544 261.3
[M+Na]+ 707.28738 257.9
[M-H]- 683.29088 271.5
[M+NH4]+ 702.33198 261.5
[M+K]+ 723.26132 258.0
[M+H-H2O]+ 667.29542 253.7
[M+HCOO]- 729.29636 268.3
[M+CH3COO]- 743.31201 279.3
[M+Na-2H]- 705.27283 253.8
[M]+ 684.29761 265.2
[M]- 684.29871 265.2
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