CID 484606

Nova-6

Structural Information

Molecular Formula
C35H35NO14
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)CO)O)O)N)O
InChI
InChI=1S/C35H35NO14/c1-14-29(40)19(36)9-24(49-14)50-22-11-35(46,23(39)13-48-34(45)15-6-7-16(12-37)20(38)8-15)10-18-26(22)33(44)28-27(31(18)42)30(41)17-4-3-5-21(47-2)25(17)32(28)43/h3-8,14,19,22,24,29,37-38,40,42,44,46H,9-13,36H2,1-2H3/t14-,19-,22-,24-,29+,35-/m0/s1
InChIKey
GZQGOZKUMKEVSS-KMSLSVIHSA-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-(hydroxymethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

693.20575 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.21303 251.2
[M+Na]+ 716.19497 256.3
[M-H]- 692.19847 249.3
[M+NH4]+ 711.23957 253.4
[M+K]+ 732.16891 248.1
[M+H-H2O]+ 676.20301 238.8
[M+HCOO]- 738.20395 255.0
[M+CH3COO]- 752.21960 258.7
[M+Na-2H]- 714.18042 274.9
[M]+ 693.20520 268.2
[M]- 693.20630 268.2
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.