CID 484609

Nova-9

Structural Information

Molecular Formula
C46H57NO14
SMILES
CCCCCCOC1=C(C=C(C=C1)C(=O)OCC(=O)[C@]2(C[C@@H](C3=C(C2)C(=C4C(=C3O)C(=O)C5=C(C4=O)C=CC=C5OC)O)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O)N)O)OCCCCCC
InChI
InChI=1S/C46H57NO14/c1-5-7-9-11-18-57-30-17-16-26(20-32(30)58-19-12-10-8-6-2)45(54)59-24-34(48)46(55)22-28-37(33(23-46)61-35-21-29(47)40(49)25(3)60-35)44(53)39-38(42(28)51)41(50)27-14-13-15-31(56-4)36(27)43(39)52/h13-17,20,25,29,33,35,40,49,51,53,55H,5-12,18-19,21-24,47H2,1-4H3/t25-,29-,33-,35-,40+,46-/m0/s1
InChIKey
LDRZQEJQKZYKIG-SWXNFZHKSA-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] 3,4-dihexoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

847.3779 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.38518 283.6
[M+Na]+ 870.36712 289.1
[M-H]- 846.37062 282.3
[M+NH4]+ 865.41172 285.8
[M+K]+ 886.34106 278.0
[M+H-H2O]+ 830.37516 270.5
[M+HCOO]- 892.37610 286.8
[M+CH3COO]- 906.39175 289.7
[M+Na-2H]- 868.35257 308.0
[M]+ 847.37735 301.5
[M]- 847.37845 301.5
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