CID 53231631

[[(s)-[(3r,3ar,4r,9as,9br)-3,9-dimethyl-4-[(e)-2-methylbut-2-enoyl]oxy-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxy-methyl]-dimethyl-dioxo-[?]yl] (e)-2-methylbut-2-enoate

Structural Information

Molecular Formula
C40H44O12
SMILES
C/C=C(\C)/C(=O)O[C@@H]1CC2=C3[C@@H]([C@@H]4[C@@H]1[C@H](C(=O)O4)C)[C@](C=C3OC2=O)(C)[C@@H](C5=C6[C@@H]([C@@H]7[C@H]([C@H](C(=O)O7)C)[C@@H](C5)OC(=O)/C(=C/C)/C)C(=CC6=O)C)O
InChI
InChI=1S/C40H44O12/c1-9-15(3)35(43)48-23-12-20(29-22(41)11-17(5)26(29)32-27(23)18(6)37(45)51-32)34(42)40(8)14-25-30-21(39(47)50-25)13-24(49-36(44)16(4)10-2)28-19(7)38(46)52-33(28)31(30)40/h9-11,14,18-19,23-24,26-28,31-34,42H,12-13H2,1-8H3/b15-9+,16-10+/t18-,19-,23-,24-,26+,27-,28-,31+,32-,33+,34-,40-/m1/s1
InChIKey
RKYYJTTWXWMMIE-NPCVJFMNSA-N
Compound name
[(1S,2R,5R,6R,7R,14S)-14-[(S)-[(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxymethyl]-5,14-dimethyl-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),12-dien-7-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

716.28326 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.29054 245.4
[M+Na]+ 739.27248 238.2
[M-H]- 715.27598 244.7
[M+NH4]+ 734.31708 243.1
[M+K]+ 755.24642 232.5
[M+H-H2O]+ 699.28052 232.5
[M+HCOO]- 761.28146 244.6
[M+CH3COO]- 775.29711 247.7
[M+Na-2H]- 737.25793 247.8
[M]+ 716.28271 250.1
[M]- 716.28381 250.1
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.