CID 214058

Rubratoxin b, triacetate

Structural Information

Molecular Formula
C32H36O14
SMILES
CCCCCC[C@H](C1[C@H](C2=C(CC(CC3=C1C(=O)OC3=O)[C@@H](C4CC=CC(=O)O4)OC(=O)C)C(=O)OC2=O)OC(=O)C)OC(=O)C
InChI
InChI=1S/C32H36O14/c1-5-6-7-8-10-21(41-15(2)33)26-24-19(29(37)45-31(24)39)13-18(27(42-16(3)34)22-11-9-12-23(36)44-22)14-20-25(28(26)43-17(4)35)32(40)46-30(20)38/h9,12,18,21-22,26-28H,5-8,10-11,13-14H2,1-4H3/t18?,21-,22?,26?,27+,28+/m1/s1
InChIKey
RLPCKDQGNOVADL-XZJZCARSSA-N
Compound name
[(2R)-3-[(1R)-1-acetyloxyheptyl]-10-[(S)-acetyloxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]-5,7,13,15-tetraoxo-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-dien-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.2105 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.21778 238.8
[M+Na]+ 667.19972 234.4
[M-H]- 643.20322 235.9
[M+NH4]+ 662.24432 236.0
[M+K]+ 683.17366 233.8
[M+H-H2O]+ 627.20776 227.0
[M+HCOO]- 689.20870 235.7
[M+CH3COO]- 703.22435 235.4
[M+Na-2H]- 665.18517 234.3
[M]+ 644.20995 235.6
[M]- 644.21105 235.6
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.