CID 454878

Apogossypol

Structural Information

Molecular Formula
C28H30O6
SMILES
CC1=CC2=C(C(=C(C=C2C(=C1C3=C(C4=CC(=C(C(=C4C=C3C)C(C)C)O)O)O)O)O)O)C(C)C
InChI
InChI=1S/C28H30O6/c1-11(2)21-15-7-13(5)23(25(31)17(15)9-19(29)27(21)33)24-14(6)8-16-18(26(24)32)10-20(30)28(34)22(16)12(3)4/h7-12,29-34H,1-6H3
InChIKey
PBJKWGWHZVXBGU-UHFFFAOYSA-N
Compound name
3-methyl-5-propan-2-yl-2-(1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)naphthalene-1,6,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

1504
Patents

462.20422 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.21150 214.9
[M+Na]+ 485.19344 224.1
[M-H]- 461.19694 217.6
[M+NH4]+ 480.23804 222.6
[M+K]+ 501.16738 219.5
[M+H-H2O]+ 445.20148 207.2
[M+HCOO]- 507.20242 224.1
[M+CH3COO]- 521.21807 236.9
[M+Na-2H]- 483.17889 209.5
[M]+ 462.20367 219.0
[M]- 462.20477 219.0
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

patents stripe