CID 197348

Benastatin c

Structural Information

Molecular Formula
C29H28O5
SMILES
CCCCCC1=CC(=C2C(=C1)C=CC3=C(C4=C(C=C32)C(C5=C(C4=O)C(=CC(=C5)O)O)(C)C)O)O
InChI
InChI=1S/C29H28O5/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/h8-14,30-33H,4-7H2,1-3H3
InChIKey
QUNHGOCXEGJZAT-UHFFFAOYSA-N
Compound name
1,7,9,11-tetrahydroxy-13,13-dimethyl-3-pentylbenzo[a]tetracen-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

52
Patents

456.19366 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.20094 213.9
[M+Na]+ 479.18288 224.4
[M-H]- 455.18638 216.8
[M+NH4]+ 474.22748 226.7
[M+K]+ 495.15682 217.2
[M+H-H2O]+ 439.19092 204.6
[M+HCOO]- 501.19186 224.0
[M+CH3COO]- 515.20751 221.5
[M+Na-2H]- 477.16833 216.1
[M]+ 456.19311 218.6
[M]- 456.19421 218.6
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