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 232.3
[M+Na]+ 591.23129 233.4
[M-H]- 567.23479 235.2
[M+NH4]+ 586.27589 232.4
[M+K]+ 607.20523 231.9
[M+H-H2O]+ 551.23933 224.2
[M+HCOO]- 613.24027 234.6
[M+CH3COO]- 627.25592 254.5
[M+Na-2H]- 589.21674 224.8
[M]+ 568.24152 230.8
[M]- 568.24262 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.