CID 14428444

B-solamarine

Structural Information

Molecular Formula
C45H73NO15
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)C)C)C)NC1
InChI
InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-41-37(54)35(52)38(29(18-47)58-41)59-42-39(34(51)32(49)22(4)56-42)60-40-36(53)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3
InChIKey
VTYQXQQQKWLGBA-UHFFFAOYSA-N
Compound name
2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

867.49805 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.50533 291.9
[M+Na]+ 890.48727 292.6
[M-H]- 866.49077 285.2
[M+NH4]+ 885.53187 291.6
[M+K]+ 906.46121 296.4
[M+H-H2O]+ 850.49531 286.9
[M+HCOO]- 912.49625 292.3
[M+CH3COO]- 926.51190 295.0
[M+Na-2H]- 888.47272 308.3
[M]+ 867.49750 293.4
[M]- 867.49860 293.4
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.