CID 484607

Nova-7

Structural Information

Molecular Formula
C39H43NO14
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)C6=CC(=C(C=C6)COC(C)(C)C)O)O)N)O
InChI
InChI=1S/C39H43NO14/c1-17-32(43)22(40)12-27(53-17)54-25-14-39(49,26(42)16-51-37(48)18-9-10-19(23(41)11-18)15-52-38(2,3)4)13-21-29(25)36(47)31-30(34(21)45)33(44)20-7-6-8-24(50-5)28(20)35(31)46/h6-11,17,22,25,27,32,41,43,45,47,49H,12-16,40H2,1-5H3/t17-,22-,25-,27-,32+,39-/m0/s1
InChIKey
HRJSEGAJEDAMKT-MKAFOQBRSA-N
Compound name
[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 3-hydroxy-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

749.2684 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.27568 262.5
[M+Na]+ 772.25762 268.4
[M-H]- 748.26112 261.7
[M+NH4]+ 767.30222 265.1
[M+K]+ 788.23156 258.0
[M+H-H2O]+ 732.26566 249.7
[M+HCOO]- 794.26660 266.5
[M+CH3COO]- 808.28225 269.9
[M+Na-2H]- 770.24307 286.5
[M]+ 749.26785 280.4
[M]- 749.26895 280.4
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

patents stripe