CID 16072406

Naphtho[2,1-b]furan, 2,4-nonadienamide deriv.

Structural Information

Molecular Formula
C38H49NO11
SMILES
C[C@H]1[C@@H]([C@@H](C(O[C@@H]1[C@H](C)[C@H]([C@@H](C)/C=C/C=C(/C)\C(=O)NC2=CC(=O)C3=C(C2=O)C(=C(C4=C3C=C(O4)C)C)O)O)CC(OC)OC)C)OC(=O)C
InChI
InChI=1S/C38H49NO11/c1-17(32(42)21(5)36-23(7)35(49-24(8)40)20(4)28(50-36)16-29(46-9)47-10)12-11-13-18(2)38(45)39-26-15-27(41)30-25-14-19(3)48-37(25)22(6)33(43)31(30)34(26)44/h11-15,17,20-21,23,28-29,32,35-36,42-43H,16H2,1-10H3,(H,39,45)/b12-11+,18-13-/t17-,20+,21+,23-,28?,32-,35+,36+/m0/s1
InChIKey
IPSWWFLUUURPMA-XMNAPTLSSA-N
Compound name
[(3R,4R,5R,6R)-2-(2,2-dimethoxyethyl)-6-[(2R,3S,4S,5E,7Z)-3-hydroxy-9-[(5-hydroxy-2,4-dimethyl-6,9-dioxobenzo[e][1]benzofuran-7-yl)amino]-4,8-dimethyl-9-oxonona-5,7-dien-2-yl]-3,5-dimethyloxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

695.33057 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.33785 259.0
[M+Na]+ 718.31979 262.7
[M-H]- 694.32329 262.4
[M+NH4]+ 713.36439 262.6
[M+K]+ 734.29373 256.2
[M+H-H2O]+ 678.32783 260.7
[M+HCOO]- 740.32877 263.9
[M+CH3COO]- 754.34442 289.6
[M+Na-2H]- 716.30524 284.3
[M]+ 695.33002 284.7
[M]- 695.33112 284.7
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.