CID 73552

4-oxo-4-[2-oxo-2-[(2s,4s)-2,5,12-trihydroxy-4-[(2r,4s,5s,6s)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1h-tetracen-2-yl]ethoxy]butanoic acid

Structural Information

Molecular Formula
C33H32F3NO15
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)COC(=O)CCC(=O)O)O)NC(=O)C(F)(F)F)O
InChI
InChI=1S/C33H32F3NO15/c1-12-26(42)15(37-31(47)33(34,35)36)8-21(51-12)52-17-10-32(48,18(38)11-50-20(41)7-6-19(39)40)9-14-23(17)30(46)25-24(28(14)44)27(43)13-4-3-5-16(49-2)22(13)29(25)45/h3-5,12,15,17,21,26,42,44,46,48H,6-11H2,1-2H3,(H,37,47)(H,39,40)/t12-,15-,17-,21-,26+,32-/m0/s1
InChIKey
XFMKGJFRYSPUCS-PEZIQGJQSA-N
Compound name
4-oxo-4-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

739.1724 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.17968 259.0
[M+Na]+ 762.16162 261.9
[M-H]- 738.16512 258.3
[M+NH4]+ 757.20622 260.6
[M+K]+ 778.13556 252.4
[M+H-H2O]+ 722.16966 246.0
[M+HCOO]- 784.17060 262.1
[M+CH3COO]- 798.18625 265.6
[M+Na-2H]- 760.14707 282.6
[M]+ 739.17185 273.8
[M]- 739.17295 273.8
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.