CID 16072403

[(e,1r,2r)-1-[(1r)-1-[(4r,5r,6s)-6-[(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]-5-methyl-1,3-dioxan-4-yl]ethyl]-2-methyl-5-oxo-pent-3-enyl] acetate

Structural Information

Molecular Formula
C37H43NO12
SMILES
C[C@@H]1[C@@H](OCO[C@H]1[C@@H](C)[C@@H]([C@H](C)/C=C/C=O)OC(=O)C)[C@@H](C)/C=C/C=C(/C)\C(=O)NC2=CC(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@@](O4)(C)O)C)O
InChI
InChI=1S/C37H43NO12/c1-17(31-21(5)33(48-16-47-31)22(6)32(49-23(7)40)18(2)13-10-14-39)11-9-12-19(3)36(45)38-24-15-25(41)26-27(30(24)43)29(42)20(4)34-28(26)35(44)37(8,46)50-34/h9-15,17-18,21-22,31-33,42,46H,16H2,1-8H3,(H,38,45)/b11-9+,13-10+,19-12-/t17-,18+,21+,22-,31-,32+,33+,37-/m0/s1
InChIKey
OJSGWGPTNBCXIC-GETLORMCSA-N
Compound name
[(E,2R,3R,4R)-2-[(4R,5R,6S)-6-[(2S,3E,5Z)-7-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-6-methyl-7-oxohepta-3,5-dien-2-yl]-5-methyl-1,3-dioxan-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

693.2785 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.28578 250.5
[M+Na]+ 716.26772 251.6
[M-H]- 692.27122 253.2
[M+NH4]+ 711.31232 253.2
[M+K]+ 732.24166 246.8
[M+H-H2O]+ 676.27576 240.4
[M+HCOO]- 738.27670 254.6
[M+CH3COO]- 752.29235 287.5
[M+Na-2H]- 714.25317 276.4
[M]+ 693.27795 272.1
[M]- 693.27905 272.1
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.