CID 5495607

Chembl300754

Structural Information

Molecular Formula
C33H40N4O6S2
SMILES
CC1=C(C(=NS1)C)CNC(=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/C33H40N4O6S2/c1-19-24(20(2)45-36-19)16-34-31(41)29-33(3,4)44-18-37(29)32(42)25(38)15-22(14-21-10-6-5-7-11-21)30(40)35-28-23-12-8-9-13-27(23)43-17-26(28)39/h5-13,22,25-26,28-29,38-39H,14-18H2,1-4H3,(H,34,41)(H,35,40)/t22-,25+,26-,28+,29-/m1/s1
InChIKey
XMZJHJWRJGSPBC-SBZNDKMQSA-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]-N-[(3,5-dimethyl-1,2-thiazol-4-yl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

652.23895 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.24623 244.7
[M+Na]+ 675.22817 243.9
[M-H]- 651.23167 251.7
[M+NH4]+ 670.27277 245.9
[M+K]+ 691.20211 241.4
[M+H-H2O]+ 635.23621 239.3
[M+HCOO]- 697.23715 244.0
[M+CH3COO]- 711.25280 266.6
[M+Na-2H]- 673.21362 238.8
[M]+ 652.23840 247.4
[M]- 652.23950 247.4
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

No patent data available for this compound.