CID 154699982

Ns00117698

Structural Information

Molecular Formula
C29H35NO9
SMILES
COC1=C(C=C2CC(C(=O)C2=C1)CC3CCN(CC3)CC4=CC=CC=C4)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C29H35NO9/c1-37-21-14-20-18(13-22(21)38-29-26(34)24(32)25(33)27(39-29)28(35)36)12-19(23(20)31)11-16-7-9-30(10-8-16)15-17-5-3-2-4-6-17/h2-6,13-14,16,19,24-27,29,32-34H,7-12,15H2,1H3,(H,35,36)/t19?,24-,25-,26+,27-,29?/m0/s1
InChIKey
UBLKQFQMHFDJGO-OWECDQGASA-N
Compound name
(2S,3S,4S,5R)-6-[[2-[(1-benzylpiperidin-4-yl)methyl]-6-methoxy-1-oxo-2,3-dihydroinden-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.2312 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.23848 229.4
[M+Na]+ 564.22042 237.8
[M+NH4]+ 559.26502 232.1
[M+K]+ 580.19436 236.5
[M-H]- 540.22392 233.6
[M+Na-2H]- 562.20587 229.0
[M]+ 541.23065 231.2
[M]- 541.23175 231.2
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.