CID 156580735

Nostotrebin 7

Structural Information

Molecular Formula
C50H38O11
SMILES
C1=CC(=CC=C1CC2=C(C(=O)C(C2=O)(C3=CC=C(C=C3)O)C4(C(=O)C(=C(C4=O)CC5=C(C=C(C=C5)O)O)CC6=CC=C(C=C6)O)C7=CC=C(C=C7)O)CC8=CC=C(C=C8)O)O
InChI
InChI=1S/C50H38O11/c51-34-12-1-28(2-13-34)23-40-41(24-29-3-14-35(52)15-4-29)46(59)49(45(40)58,32-8-19-37(54)20-9-32)50(33-10-21-38(55)22-11-33)47(60)42(25-30-5-16-36(53)17-6-30)43(48(50)61)26-31-7-18-39(56)27-44(31)57/h1-22,27,51-57H,23-26H2
InChIKey
RLVXRRBFCACGMY-UHFFFAOYSA-N
Compound name
2-[3-[(2,4-dihydroxyphenyl)methyl]-1-(4-hydroxyphenyl)-4-[(4-hydroxyphenyl)methyl]-2,5-dioxocyclopent-3-en-1-yl]-2-(4-hydroxyphenyl)-4,5-bis[(4-hydroxyphenyl)methyl]cyclopent-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

814.2414 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.24868 261.1
[M+Na]+ 837.23062 276.9
[M-H]- 813.23412 268.0
[M+NH4]+ 832.27522 268.4
[M+K]+ 853.20456 265.5
[M+H-H2O]+ 797.23866 242.4
[M+HCOO]- 859.23960 269.6
[M+CH3COO]- 873.25525 272.6
[M+Na-2H]- 835.21607 278.7
[M]+ 814.24085 291.4
[M]- 814.24195 291.4
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

No patent data available for this compound.