CID 118753263

Chembl3527152

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
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 235.3
[M+Na]+ 591.23129 242.5
[M+NH4]+ 586.27589 236.6
[M+K]+ 607.20523 243.0
[M-H]- 567.23479 237.5
[M+Na-2H]- 589.21674 232.3
[M]+ 568.24152 236.2
[M]- 568.24262 236.2
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.