CID 60202321

Chembl2181911

Structural Information

Molecular Formula
C33H44N4O4S
SMILES
C[C@H](C(=O)N[C@@H](CC1=CC(=CC=C1)C2=NC=CS2)[C@@H](CN[C@H]3CC4(CCC4)OC5=C3C=C(C=N5)CC(C)(C)C)O)OC
InChI
InChI=1S/C33H44N4O4S/c1-21(40-5)29(39)37-26(16-22-8-6-9-24(14-22)31-34-12-13-42-31)28(38)20-35-27-18-33(10-7-11-33)41-30-25(27)15-23(19-36-30)17-32(2,3)4/h6,8-9,12-15,19,21,26-28,35,38H,7,10-11,16-18,20H2,1-5H3,(H,37,39)/t21-,26+,27+,28-/m1/s1
InChIKey
IUSARDYWEPUTPN-OZBXUNDUSA-N
Compound name
(2R)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

46837
Patents

592.30835 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.31563 243.8
[M+Na]+ 615.29757 239.8
[M-H]- 591.30107 249.4
[M+NH4]+ 610.34217 239.3
[M+K]+ 631.27151 241.1
[M+H-H2O]+ 575.30561 227.5
[M+HCOO]- 637.30655 245.9
[M+CH3COO]- 651.32220 261.2
[M+Na-2H]- 613.28302 240.0
[M]+ 592.30780 253.3
[M]- 592.30890 253.3
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