CID 129901036

Ciparasin b

Structural Information

Molecular Formula
C28H34O12
SMILES
CC(=O)O[C@@H]1[C@@H]([C@H]2[C@@]([C@H](C1(C)C)CC(=O)OC)(C(=O)[C@H]3[C@@H]([C@]4([C@@H](OC(=O)C[C@@]4(C3=C)O2)C5=COC=C5)C)O)O)O
InChI
InChI=1S/C28H34O12/c1-12-18-20(33)26(5)22(14-7-8-37-11-14)39-17(31)10-27(12,26)40-24-19(32)23(38-13(2)29)25(3,4)15(9-16(30)36-6)28(24,35)21(18)34/h7-8,11,15,18-20,22-24,32-33,35H,1,9-10H2,2-6H3/t15-,18+,19-,20-,22-,23+,24-,26-,27-,28+/m0/s1
InChIKey
CNSVKZIOZLKEHY-NRIJAKFQSA-N
Compound name
methyl 2-[(1S,3S,4S,5S,7S,8S,10R,11S,12S,13S)-5-acetyloxy-13-(furan-3-yl)-4,8,11-trihydroxy-6,6,12-trimethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.205 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.21228 218.1
[M+Na]+ 585.19422 223.5
[M-H]- 561.19772 225.0
[M+NH4]+ 580.23882 230.0
[M+K]+ 601.16816 226.6
[M+H-H2O]+ 545.20226 217.2
[M+HCOO]- 607.20320 219.4
[M+CH3COO]- 621.21885 249.7
[M+Na-2H]- 583.17967 218.0
[M]+ 562.20445 222.4
[M]- 562.20555 222.4
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.