CID 6444390

Bacharinoid b12

Structural Information

Molecular Formula
C29H38O10
SMILES
CC1=CC2C3(CC1)COC(=O)C4C(O4)(CCOC(/C=C/C=C/C(=O)OC5C3(C6(CO6)C(C5O)O2)C)C(C)O)C
InChI
InChI=1S/C29H38O10/c1-16-9-10-28-14-35-25(33)24-26(3,39-24)11-12-34-18(17(2)30)7-5-6-8-20(31)38-22-21(32)23(37-19(28)13-16)29(15-36-29)27(22,28)4/h5-8,13,17-19,21-24,30,32H,9-12,14-15H2,1-4H3/b7-5+,8-6+
InChIKey
VYIKPARQGCJZRA-KQQUZDAGSA-N
Compound name
(19E,21E)-28-hydroxy-18-(1-hydroxyethyl)-5,14,26-trimethylspiro[2,10,13,17,24-pentaoxapentacyclo[23.2.1.03,8.08,26.012,14]octacosa-4,19,21-triene-27,2'-oxirane]-11,23-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.2465 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.25378 183.2
[M+Na]+ 569.23572 194.6
[M+NH4]+ 564.28032 193.1
[M+K]+ 585.20966 191.8
[M-H]- 545.23922 203.8
[M+Na-2H]- 567.22117 190.1
[M]+ 546.24595 193.1
[M]- 546.24705 193.1
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.