CID 503710

Chembl52645

Structural Information

Molecular Formula
C35H41N3O6S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](COC5=CC=CC=C45)O)O)(C)C
InChI
InChI=1S/C35H41N3O6S/c1-22-11-7-8-14-24(22)19-36-33(42)31-35(2,3)45-21-38(31)34(43)27(39)18-25(17-23-12-5-4-6-13-23)32(41)37-30-26-15-9-10-16-29(26)44-20-28(30)40/h4-16,25,27-28,30-31,39-40H,17-21H2,1-3H3,(H,36,42)(H,37,41)/t25-,27+,28-,30+,31-/m1/s1
InChIKey
DVMNWHOQQSLWLE-KEHXXDLJSA-N
Compound name
(4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

631.2716 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.27888 247.2
[M+Na]+ 654.26082 244.8
[M-H]- 630.26432 254.7
[M+NH4]+ 649.30542 247.4
[M+K]+ 670.23476 242.5
[M+H-H2O]+ 614.26886 238.0
[M+HCOO]- 676.26980 250.4
[M+CH3COO]- 690.28545 266.0
[M+Na-2H]- 652.24627 241.3
[M]+ 631.27105 246.7
[M]- 631.27215 246.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe