CID 197349

Benastatin d

Structural Information

Molecular Formula
C29H30O5
SMILES
CCCCCC1=CC2=C(C3=CC4=C(C(=C3CC2)O)C(=O)C5=C(C4(C)C)C=C(C=C5O)O)C(=C1)O
InChI
InChI=1S/C29H30O5/c1-4-5-6-7-15-10-16-8-9-18-19(24(16)22(31)11-15)14-21-26(27(18)33)28(34)25-20(29(21,2)3)12-17(30)13-23(25)32/h10-14,30-33H,4-9H2,1-3H3
InChIKey
GLNSGIZGIVNPCR-UHFFFAOYSA-N
Compound name
1,7,9,11-tetrahydroxy-13,13-dimethyl-3-pentyl-5,6-dihydrobenzo[a]tetracen-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

48
Patents

458.20932 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.21660 214.1
[M+Na]+ 481.19854 222.8
[M-H]- 457.20204 216.0
[M+NH4]+ 476.24314 226.6
[M+K]+ 497.17248 215.7
[M+H-H2O]+ 441.20658 205.1
[M+HCOO]- 503.20752 221.4
[M+CH3COO]- 517.22317 220.7
[M+Na-2H]- 479.18399 214.6
[M]+ 458.20877 216.0
[M]- 458.20987 216.0
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