CID 12085449

(1r,3's,4r,4'r,5's,6s,7r,8r,12s,13r,14r,16r)-3',4',14,16-tetrahydroxy-7-(hydroxymethyl)-5',13-dimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-3-one

Structural Information

Molecular Formula
C26H36O8
SMILES
C[C@H]1CO[C@]2([C@H]([C@H]3[C@@H](O2)C(=O)C4=C3CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O)C)CO)[C@H]([C@@H]1O)O
InChI
InChI=1S/C26H36O8/c1-11-10-33-26(24(32)21(11)30)17(9-27)20-15-5-6-16-14(19(15)22(31)23(20)34-26)4-3-12-7-13(28)8-18(29)25(12,16)2/h3,11,13-14,16-18,20-21,23-24,27-30,32H,4-10H2,1-2H3/t11-,13+,14+,16-,17-,18+,20-,21+,23+,24-,25-,26-/m0/s1
InChIKey
BIKUIZPELKRTDU-LIFKQPTISA-N
Compound name
(1R,3'S,4R,4'R,5'S,6S,7R,8R,12S,13R,14R,16R)-3',4',14,16-tetrahydroxy-7-(hydroxymethyl)-5',13-dimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.24103 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.24831 211.0
[M+Na]+ 499.23025 215.8
[M-H]- 475.23375 213.5
[M+NH4]+ 494.27485 224.9
[M+K]+ 515.20419 212.0
[M+H-H2O]+ 459.23829 207.6
[M+HCOO]- 521.23923 207.9
[M+CH3COO]- 535.25488 216.1
[M+Na-2H]- 497.21570 206.8
[M]+ 476.24048 206.1
[M]- 476.24158 206.1
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.