CID 154700019

Ns00117733

Structural Information

Molecular Formula
C26H41N3O9S
SMILES
CCCN1C[C@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)NS(=O)(=O)N(CC)CC
InChI
InChI=1S/C26H41N3O9S/c1-4-10-28-14-17(27-39(35,36)29(5-2)6-3)11-16-12-18-15(13-19(16)28)8-7-9-20(18)37-26-23(32)21(30)22(31)24(38-26)25(33)34/h7-9,16-17,19,21-24,26-27,30-32H,4-6,10-14H2,1-3H3,(H,33,34)/t16-,17+,19-,21+,22+,23-,24+,26?/m1/s1
InChIKey
VJFXVUZYQUBQJM-UWCLXBPASA-N
Compound name
(2S,3S,4S,5R)-6-[[(3S,4aS,10aR)-3-(diethylsulfamoylamino)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.25635 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.26363 225.2
[M+Na]+ 594.24557 223.3
[M-H]- 570.24907 225.4
[M+NH4]+ 589.29017 225.3
[M+K]+ 610.21951 223.2
[M+H-H2O]+ 554.25361 217.3
[M+HCOO]- 616.25455 223.3
[M+CH3COO]- 630.27020 258.3
[M+Na-2H]- 592.23102 224.2
[M]+ 571.25580 225.5
[M]- 571.25690 225.5
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.