CID 131769991

Ns00117185

Structural Information

Molecular Formula
C23H29NO9
SMILES
CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C23H29NO9/c1-3-11-6-5-7-12-13-8-9-31-23(4-2,20(13)24-15(11)12)10-14(25)32-22-18(28)16(26)17(27)19(33-22)21(29)30/h5-7,16-19,22,24,26-28H,3-4,8-10H2,1-2H3,(H,29,30)/t16-,17-,18+,19-,22?,23?/m0/s1
InChIKey
XJZNMEMKZBFUIZ-JSXGDUDQSA-N
Compound name
(2S,3S,4S,5R)-6-[2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

463.18423 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.19151 207.3
[M+Na]+ 486.17345 214.7
[M+NH4]+ 481.21805 210.9
[M+K]+ 502.14739 213.6
[M-H]- 462.17695 208.1
[M+Na-2H]- 484.15890 204.8
[M]+ 463.18368 208.1
[M]- 463.18478 208.1
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.