CID 464235

3-(phsmeo)-2-pyridco-cha.psi.[ch(oh)ch(oh)]val-ahi

Structural Information

Molecular Formula
C37H47N3O6S
SMILES
CC(C)[C@H]([C@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)C2=C(C=CC=N2)OCSC3=CC=CC=C3)O)O)C(=O)NC4[C@@H](CC5=CC=CC=C45)O
InChI
InChI=1S/C37H47N3O6S/c1-23(2)31(36(44)40-32-27-17-10-9-14-25(27)21-29(32)41)35(43)34(42)28(20-24-12-5-3-6-13-24)39-37(45)33-30(18-11-19-38-33)46-22-47-26-15-7-4-8-16-26/h4,7-11,14-19,23-24,28-29,31-32,34-35,41-43H,3,5-6,12-13,20-22H2,1-2H3,(H,39,45)(H,40,44)/t28-,29+,31+,32?,34+,35+/m0/s1
InChIKey
CXUWNYNSHWEIGK-HDJUAYEHSA-N
Compound name
N-[(2S,3R,4R,5R)-1-cyclohexyl-3,4-dihydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-methylheptan-2-yl]-3-(phenylsulfanylmethoxy)pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

661.31854 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.32582 246.1
[M+Na]+ 684.30776 238.0
[M-H]- 660.31126 250.2
[M+NH4]+ 679.35236 242.8
[M+K]+ 700.28170 235.8
[M+H-H2O]+ 644.31580 236.8
[M+HCOO]- 706.31674 246.0
[M+CH3COO]- 720.33239 269.5
[M+Na-2H]- 682.29321 237.8
[M]+ 661.31799 242.4
[M]- 661.31909 242.4
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.