CID 10030350

(13s,17s,1r,3r,15r)-11,15,16-trihydroxy-17-(methoxycarbonyl)-9,13-dimethyl-5,18-dioxa-4,10-dioxopentacyclo[12.5.0.0<1,6>.0<2,17>.0<8,13>]nonadeca-8,11-dien-3-yl (2e)-3,4-dimethylpent-2-enoate

Structural Information

Molecular Formula
C28H34O11
SMILES
CC1=C2C[C@@H]3[C@@]45CO[C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O)C)O)O)C(=O)OC
InChI
InChI=1S/C28H34O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,9,11,16,19-23,29,32-33H,8,10H2,1-6H3/b12-7+/t16-,19-,20-,21-,22-,23+,26+,27-,28-/m1/s1
InChIKey
ZLLWLVCJZCJECL-RRDGSBSWSA-N
Compound name
methyl (1R,2S,3R,6R,13S,14R,15R,16S,17R)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-11,15,16-trihydroxy-9,13-dimethyl-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

546.2101 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.21738 217.1
[M+Na]+ 569.19932 220.8
[M-H]- 545.20282 218.7
[M+NH4]+ 564.24392 228.4
[M+K]+ 585.17326 222.7
[M+H-H2O]+ 529.20736 213.7
[M+HCOO]- 591.20830 214.8
[M+CH3COO]- 605.22395 252.7
[M+Na-2H]- 567.18477 215.5
[M]+ 546.20955 222.0
[M]- 546.21065 222.0
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.