CID 11954005

Lmpk05000008

Structural Information

Molecular Formula
C35H45NO11
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)/C(=C\C([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)CO)/C)/C
InChI
InChI=1S/C35H45NO11/c1-14-9-8-10-15(2)35(47)36-22-12-23(38)24-25(32(44)20(7)33(45)26(24)34(22)46)28(40)16(3)11-21(13-37)31(43)19(6)30(42)18(5)29(41)17(4)27(14)39/h8-12,14,17-19,21,27,29-31,37,39,41-45H,13H2,1-7H3,(H,36,47)/b9-8+,15-10-,16-11-/t14-,17+,18+,19-,21?,27-,29+,30-,31+/m0/s1
InChIKey
PHKOJKSYBBXXED-QZNTXWAZSA-N
Compound name
(7Z,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-2,4,10,12,14,16-hexahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

655.29926 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.30654 269.2
[M+Na]+ 678.28848 275.6
[M-H]- 654.29198 263.1
[M+NH4]+ 673.33308 268.9
[M+K]+ 694.26242 258.1
[M+H-H2O]+ 638.29652 250.8
[M+HCOO]- 700.29746 270.3
[M+CH3COO]- 714.31311 273.1
[M+Na-2H]- 676.27393 272.0
[M]+ 655.29871 277.1
[M]- 655.29981 277.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.