CID 154700080

Ns00117790

Structural Information

Molecular Formula
C22H27NO9
SMILES
CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
InChI
InChI=1S/C22H27NO9/c1-23-7-6-22-5-4-11(24)8-13(22)31-18-12(3-2-10(9-23)14(18)22)30-21-17(27)15(25)16(26)19(32-21)20(28)29/h2-5,11,13,15-17,19,21,24-27H,6-9H2,1H3,(H,28,29)/t11-,13-,15-,16-,17+,19-,21?,22-/m0/s1
InChIKey
XDVUICJRQISSRL-PBTKJLNWSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.16858 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.17586 203.9
[M+Na]+ 472.15780 206.9
[M-H]- 448.16130 207.7
[M+NH4]+ 467.20240 211.4
[M+K]+ 488.13174 210.0
[M+H-H2O]+ 432.16584 197.8
[M+HCOO]- 494.16678 205.5
[M+CH3COO]- 508.18243 209.3
[M+Na-2H]- 470.14325 202.1
[M]+ 449.16803 200.4
[M]- 449.16913 200.4
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.