CID 464234

2-(phsmeo)phco-chey[ch(oh)ch(oh)]val-ahi

Structural Information

Molecular Formula
C38H48N2O6S
SMILES
CC(C)[C@H]([C@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)C2=CC=CC=C2OCSC3=CC=CC=C3)O)O)C(=O)NC4[C@@H](CC5=CC=CC=C45)O
InChI
InChI=1S/C38H48N2O6S/c1-24(2)33(38(45)40-34-28-18-10-9-15-26(28)22-31(34)41)36(43)35(42)30(21-25-13-5-3-6-14-25)39-37(44)29-19-11-12-20-32(29)46-23-47-27-16-7-4-8-17-27/h4,7-12,15-20,24-25,30-31,33-36,41-43H,3,5-6,13-14,21-23H2,1-2H3,(H,39,44)(H,40,45)/t30-,31+,33+,34?,35+,36+/m0/s1
InChIKey
MLDFZGZATQCBEL-RLSFWECQSA-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]-2-(phenylsulfanylmethoxy)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

660.3233 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.33058 249.0
[M+Na]+ 683.31252 240.5
[M-H]- 659.31602 253.9
[M+NH4]+ 678.35712 247.0
[M+K]+ 699.28646 238.2
[M+H-H2O]+ 643.32056 240.2
[M+HCOO]- 705.32150 249.6
[M+CH3COO]- 719.33715 269.7
[M+Na-2H]- 681.29797 239.6
[M]+ 660.32275 245.0
[M]- 660.32385 245.0
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.