CID 3006177

Schembl7228245

Structural Information

Molecular Formula
C33H38N4O6S
SMILES
CC1([C@H](N(CS1)C(=O)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](COC4=CC=CC=C34)O)O)C(=O)NCC5=CC=NC=C5)C
InChI
InChI=1S/C33H38N4O6S/c1-33(2)29(31(41)35-18-22-12-14-34-15-13-22)37(20-44-33)32(42)25(38)17-23(16-21-8-4-3-5-9-21)30(40)36-28-24-10-6-7-11-27(24)43-19-26(28)39/h3-15,23,25-26,28-29,38-39H,16-20H2,1-2H3,(H,35,41)(H,36,40)/t23-,25+,26-,28+,29-/m1/s1
InChIKey
JATDNIGJNWMCRZ-DEZZQCMBSA-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-(pyridin-4-ylmethyl)-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

618.2512 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.25848 240.2
[M+Na]+ 641.24042 237.9
[M-H]- 617.24392 246.7
[M+NH4]+ 636.28502 239.4
[M+K]+ 657.21436 235.6
[M+H-H2O]+ 601.24846 230.5
[M+HCOO]- 663.24940 243.0
[M+CH3COO]- 677.26505 261.6
[M+Na-2H]- 639.22587 236.2
[M]+ 618.25065 239.1
[M]- 618.25175 239.1
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

No patent data available for this compound.