CID 74821938

Ixocarpalactone b

Structural Information

Molecular Formula
C28H38O8
SMILES
CC1C(C2(C(C(C3C(O2)CC4C3(CCC5C4CC6C7(C5(C(=O)C=CC7O)C)O6)C)(C)O)O)OC1=O)C
InChI
InChI=1S/C28H38O8/c1-12-13(2)28(36-22(12)31)23(32)26(5,33)21-17(34-28)11-16-14-10-20-27(35-20)19(30)7-6-18(29)25(27,4)15(14)8-9-24(16,21)3/h6-7,12-17,19-21,23,30,32-33H,8-11H2,1-5H3
InChIKey
RJARWAVNDSGUGC-UHFFFAOYSA-N
Compound name
7,8,18-trihydroxy-3',4',8,10,14-pentamethylspiro[5,20-dioxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docos-16-ene-6,5'-oxolane]-2',15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.25668 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.26396 206.5
[M+Na]+ 525.24590 216.1
[M-H]- 501.24940 213.4
[M+NH4]+ 520.29050 220.6
[M+K]+ 541.21984 215.3
[M+H-H2O]+ 485.25394 204.6
[M+HCOO]- 547.25488 200.5
[M+CH3COO]- 561.27053 213.2
[M+Na-2H]- 523.23135 206.9
[M]+ 502.25613 210.6
[M]- 502.25723 210.6
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

No patent data available for this compound.