CID 6438452

17555-58-7

Structural Information

Molecular Formula
C36H43NO10
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=O)C)OC(=O)C
InChI
InChI=1S/C36H43NO10/c1-16(30(41)20(5)34-22(7)33(46-23(8)39)19(4)27(47-34)12-13-38)10-9-11-17(2)36(44)37-25-15-26(40)28-24-14-18(3)45-35(24)21(6)31(42)29(28)32(25)43/h9-11,13-16,19-20,22,27,30,33-34,41-42H,12H2,1-8H3,(H,37,44)/b10-9+,17-11-/t16-,19+,20+,22-,27?,30-,33+,34+/m0/s1
InChIKey
VXONWXWVRSNDDU-ZOIJGVSZSA-N
Compound name
[(2R,3R,4R,5R)-2-[(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-dimethyl-6-(2-oxoethyl)oxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

649.2887 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.29598 256.9
[M+Na]+ 672.27792 258.7
[M-H]- 648.28142 262.9
[M+NH4]+ 667.32252 256.9
[M+K]+ 688.25186 259.3
[M+H-H2O]+ 632.28596 250.3
[M+HCOO]- 694.28690 261.7
[M+CH3COO]- 708.30255 280.7
[M+Na-2H]- 670.26337 244.2
[M]+ 649.28815 264.2
[M]- 649.28925 264.2
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.