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 195.6
[M+Na]+ 569.23572 200.1
[M-H]- 545.23922 202.6
[M+NH4]+ 564.28032 193.0
[M+K]+ 585.20966 212.1
[M+H-H2O]+ 529.24376 198.4
[M+HCOO]- 591.24470 188.0
[M+CH3COO]- 605.26035 200.0
[M+Na-2H]- 567.22117 197.9
[M]+ 546.24595 203.8
[M]- 546.24705 203.8
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.