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]+ 569.249346 232.3
[M+Na]+ 591.231288 233.4
[M-H]- 567.234794 235.2
[M+NH4]+ 586.275893 232.4
[M+K]+ 607.205228 231.9
[M+H-H2O]+ 551.239330 224.2
[M+HCOO]- 613.240271 234.6
[M+CH3COO]- 627.255921 254.5
[M+Na-2H]- 589.216736 224.8
[M]+ 568.24152142 230.8
[M]- 568.24261858 230.8
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.