CID 503790

Chembl301571

Structural Information

Molecular Formula
C34H40N4O6S
SMILES
CC1=C(N=CC=C1)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/C34H40N4O6S/c1-21-10-9-15-35-25(21)18-36-32(42)30-34(2,3)45-20-38(30)33(43)26(39)17-23(16-22-11-5-4-6-12-22)31(41)37-29-24-13-7-8-14-28(24)44-19-27(29)40/h4-15,23,26-27,29-30,39-40H,16-20H2,1-3H3,(H,36,42)(H,37,41)/t23-,26+,27-,29+,30-/m1/s1
InChIKey
PHDPGJPLZABKFA-ZSTMXQQGSA-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-[(3-methylpyridin-2-yl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

632.26685 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.27413 245.1
[M+Na]+ 655.25607 243.1
[M-H]- 631.25957 251.8
[M+NH4]+ 650.30067 244.0
[M+K]+ 671.23001 240.8
[M+H-H2O]+ 615.26411 235.5
[M+HCOO]- 677.26505 247.5
[M+CH3COO]- 691.28070 265.8
[M+Na-2H]- 653.24152 240.0
[M]+ 632.26630 244.8
[M]- 632.26740 244.8
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