CID 198788

Bequinostatin d

Structural Information

Molecular Formula
C27H22O6
SMILES
CCCCCC1=CC(=C2C(=C1)C=CC3=C(C4=C(C=C32)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)O)O
InChI
InChI=1S/C27H22O6/c1-2-3-4-5-13-8-14-6-7-16-17(22(14)20(29)9-13)12-19-24(26(16)32)27(33)23-18(25(19)31)10-15(28)11-21(23)30/h6-12,28-30,32H,2-5H2,1H3
InChIKey
KQPKOQPRDHCAAB-UHFFFAOYSA-N
Compound name
1,7,9,11-tetrahydroxy-3-pentylbenzo[a]tetracene-8,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

442.14163 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.14891 205.5
[M+Na]+ 465.13085 215.6
[M-H]- 441.13435 208.4
[M+NH4]+ 460.17545 216.5
[M+K]+ 481.10479 209.0
[M+H-H2O]+ 425.13889 196.4
[M+HCOO]- 487.13983 216.7
[M+CH3COO]- 501.15548 213.4
[M+Na-2H]- 463.11630 207.9
[M]+ 442.14108 209.9
[M]- 442.14218 209.9
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