CID 73800253

Cyclopassifloside vi

Structural Information

Molecular Formula
C36H58O11
SMILES
CC(C)C(=O)CC(C(C)C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)C)O
InChI
InChI=1S/C36H58O11/c1-17(2)20(38)13-21(39)18(3)19-9-10-33(5)23-7-8-24-34(6,31(45)47-30-29(44)28(43)27(42)22(15-37)46-30)25(40)14-26(41)36(24)16-35(23,36)12-11-32(19,33)4/h17-19,21-30,37,39-44H,7-16H2,1-6H3
InChIKey
DQWGJNAMAZRGFN-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,6-dihydroxy-15-(3-hydroxy-6-methyl-5-oxoheptan-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

666.3979 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.40518 238.7
[M+Na]+ 689.38712 243.7
[M-H]- 665.39062 238.2
[M+NH4]+ 684.43172 240.5
[M+K]+ 705.36106 235.3
[M+H-H2O]+ 649.39516 223.6
[M+HCOO]- 711.39610 242.4
[M+CH3COO]- 725.41175 267.2
[M+Na-2H]- 687.37257 260.8
[M]+ 666.39735 247.6
[M]- 666.39845 247.6
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.