CID 154699653

Ns00117401

Structural Information

Molecular Formula
C30H36N2O9
SMILES
CCC1=C(C=C2CC(CC2=C1)NC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)CC
InChI
InChI=1S/C30H36N2O9/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)31-13-22(19-5-7-21(33)24-20(19)6-8-23(34)32-24)40-30-27(37)25(35)26(36)28(41-30)29(38)39/h5-10,18,22,25-28,30-31,33,35-37H,3-4,11-13H2,1-2H3,(H,32,34)(H,38,39)/t22-,25-,26-,27+,28-,30?/m0/s1
InChIKey
HSHFGCOYMJEKRT-RCCTZJQCSA-N
Compound name
(2S,3S,4S,5R)-6-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.24207 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.24935 236.6
[M+Na]+ 591.23129 244.2
[M+NH4]+ 586.27589 238.0
[M+K]+ 607.20523 243.8
[M-H]- 567.23479 239.0
[M+Na-2H]- 589.21674 233.8
[M]+ 568.24152 237.7
[M]- 568.24262 237.7
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.