CID 16727969

Schembl7992681

Structural Information

Molecular Formula
C38H41N5O8S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=CC(=O)C5=CC=CC=C5O4)O)(C)C
InChI
InChI=1S/C38H41N5O8S/c1-22-11-7-8-14-24(22)20-40-36(49)33-38(2,3)52-21-43(33)37(50)32(46)26(17-23-12-5-4-6-13-23)41-34(47)27(18-31(39)45)42-35(48)30-19-28(44)25-15-9-10-16-29(25)51-30/h4-16,19,26-27,32-33,46H,17-18,20-21H2,1-3H3,(H2,39,45)(H,40,49)(H,41,47)(H,42,48)/t26-,27-,32-,33+/m0/s1
InChIKey
DOGHAHBBIMDLFX-TYOLUPRFSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(4-oxochromene-2-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

727.2676 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.27488 259.4
[M+Na]+ 750.25682 266.4
[M-H]- 726.26032 263.8
[M+NH4]+ 745.30142 264.7
[M+K]+ 766.23076 259.4
[M+H-H2O]+ 710.26486 240.8
[M+HCOO]- 772.26580 265.6
[M+CH3COO]- 786.28145 290.8
[M+Na-2H]- 748.24227 286.0
[M]+ 727.26705 302.9
[M]- 727.26815 302.9
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