CID 25200599

Heliocide b3

Structural Information

Molecular Formula
C26H32O5
SMILES
CC(C)C1=C2C(=C(C(=C1OC)O)C=O)C(=O)C3CC=C(CC3(C2=O)C)CCC=C(C)C
InChI
InChI=1S/C26H32O5/c1-14(2)8-7-9-16-10-11-18-23(29)20-17(13-27)22(28)24(31-6)19(15(3)4)21(20)25(30)26(18,5)12-16/h8,10,13,15,18,28H,7,9,11-12H2,1-6H3
InChIKey
YAHBSDIPFPMSAO-UHFFFAOYSA-N
Compound name
2-hydroxy-3-methoxy-10a-methyl-6-(4-methylpent-3-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

424.22498 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.23226 199.8
[M+Na]+ 447.21420 207.1
[M-H]- 423.21770 203.2
[M+NH4]+ 442.25880 214.0
[M+K]+ 463.18814 202.5
[M+H-H2O]+ 407.22224 193.4
[M+HCOO]- 469.22318 211.4
[M+CH3COO]- 483.23883 234.2
[M+Na-2H]- 445.19965 196.3
[M]+ 424.22443 203.5
[M]- 424.22553 203.5
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.