CID 71437947

Isocycloheterophyllin

Structural Information

Molecular Formula
C30H30O7
SMILES
CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=C(O3)C5=CC(=C(C=C5OC(=C(C)C)C4)O)O)C=CC(O2)(C)C)C
InChI
InChI=1S/C30H30O7/c1-14(2)7-8-16-25(33)24-26(34)19-12-22(15(3)4)35-23-13-21(32)20(31)11-18(23)27(19)36-29(24)17-9-10-30(5,6)37-28(16)17/h7,9-11,13,31-33H,8,12H2,1-6H3
InChIKey
PNKNNRLOQYRSCW-UHFFFAOYSA-N
Compound name
11,20,21-trihydroxy-7,7-dimethyl-10-(3-methylbut-2-enyl)-16-propan-2-ylidene-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3,5,9,11,18,20,22-octaen-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.19916 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.20644 226.5
[M+Na]+ 525.18838 238.5
[M+NH4]+ 520.23298 232.0
[M+K]+ 541.16232 232.1
[M-H]- 501.19188 231.2
[M+Na-2H]- 523.17383 224.9
[M]+ 502.19861 229.8
[M]- 502.19971 229.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.