CID 16072400

[(e,1s,2r,3r,4s,5r,6r)-3,5-diacetoxy-1-[(1s,2e,4z)-6-[[(2s)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxo-benzo[e]benzofuran-7-yl]amino]-1,5-dimethyl-6-oxo-hexa-2,4-dienyl]-2,4,6-trimethyl-9-oxo-non-7-enyl] acetate

Structural Information

Molecular Formula
C40H47NO14
SMILES
CC1=C(C2=C(C(=O)C=C(C2=O)NC(=O)/C(=C\C=C\[C@H](C)[C@@H]([C@@H](C)[C@H]([C@@H](C)[C@@H]([C@H](C)/C=C/C=O)OC(=O)C)OC(=O)C)OC(=O)C)/C)C3=C1O[C@](C3=O)(C)O)O
InChI
InChI=1S/C40H47NO14/c1-18(34(52-24(7)43)22(5)36(54-26(9)45)23(6)35(53-25(8)44)19(2)15-12-16-42)13-11-14-20(3)39(50)41-27-17-28(46)29-30(33(27)48)32(47)21(4)37-31(29)38(49)40(10,51)55-37/h11-19,22-23,34-36,47,51H,1-10H3,(H,41,50)/b13-11+,15-12+,20-14-/t18-,19+,22+,23-,34-,35+,36+,40-/m0/s1
InChIKey
LWLMNSLJCMCAAL-GZQRMGLWSA-N
Compound name
[(2Z,4E,6S,7S,8R,9R,10S,11R,12R,13E)-9,11-diacetyloxy-1-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-2,6,8,10,12-pentamethyl-1,15-dioxopentadeca-2,4,13-trien-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

765.2997 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.30698 250.7
[M+Na]+ 788.28892 251.9
[M-H]- 764.29242 257.9
[M+NH4]+ 783.33352 254.3
[M+K]+ 804.26286 242.5
[M+H-H2O]+ 748.29696 235.9
[M+HCOO]- 810.29790 255.7
[M+CH3COO]- 824.31355 297.5
[M+Na-2H]- 786.27437 278.4
[M]+ 765.29915 279.9
[M]- 765.30025 279.9
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.