CID 44442897

Chembl395207

Structural Information

Molecular Formula
C35H42N4O8
SMILES
CC1=C(C(=NO1)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/C35H42N4O8/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
WLSFSMDYWCPRCG-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-oxazol-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

646.3003 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.30758 245.2
[M+Na]+ 669.28952 241.9
[M-H]- 645.29302 256.8
[M+NH4]+ 664.33412 244.1
[M+K]+ 685.26346 243.7
[M+H-H2O]+ 629.29756 238.6
[M+HCOO]- 691.29850 250.2
[M+CH3COO]- 705.31415 268.0
[M+Na-2H]- 667.27497 258.7
[M]+ 646.29975 244.1
[M]- 646.30085 244.1
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.