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 232.6
[M+Na]+ 591.23129 234.0
[M-H]- 567.23479 235.4
[M+NH4]+ 586.27589 232.8
[M+K]+ 607.20523 231.7
[M+H-H2O]+ 551.23933 224.0
[M+HCOO]- 613.24027 235.9
[M+CH3COO]- 627.25592 253.4
[M+Na-2H]- 589.21674 226.1
[M]+ 568.24152 231.6
[M]- 568.24262 231.6
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.