CID 44442898

Chembl247616

Structural Information

Molecular Formula
C35H42N4O7S
SMILES
CC1=C(C(=NS1)C)CNC(=O)[C@@H]2C3(CCCC3)OCN2C(=O)[C@H](C[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H]5[C@@H](COC6=CC=CC=C56)O)O
InChI
InChI=1S/C35H42N4O7S/c1-21-26(22(2)47-38-21)18-36-33(43)31-35(14-8-9-15-35)46-20-39(31)34(44)27(40)17-24(16-23-10-4-3-5-11-23)32(42)37-30-25-12-6-7-13-29(25)45-19-28(30)41/h3-7,10-13,24,27-28,30-31,40-41H,8-9,14-20H2,1-2H3,(H,36,43)(H,37,42)/t24-,27+,28-,30+,31-/m1/s1
InChIKey
DTYAWJGGKJDKPH-WGHHUXKWSA-N
Compound name
(4S)-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]-1-oxa-3-azaspiro[4.4]nonane-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

662.2774 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.28468 246.7
[M+Na]+ 685.26662 244.0
[M-H]- 661.27012 257.5
[M+NH4]+ 680.31122 247.4
[M+K]+ 701.24056 244.5
[M+H-H2O]+ 645.27466 241.7
[M+HCOO]- 707.27560 249.0
[M+CH3COO]- 721.29125 249.0
[M+Na-2H]- 683.25207 237.9
[M]+ 662.27685 247.0
[M]- 662.27795 247.0
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.