CID 484604

Nova-4

Structural Information

Molecular Formula
C46H57NO14
SMILES
CCCCCCCCCCCOC1=C(C=CC(=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)CO
InChI
InChI=1S/C46H57NO14/c1-4-5-6-7-8-9-10-11-12-18-58-32-19-26(16-17-27(32)23-48)45(55)59-24-34(49)46(56)21-29-37(33(22-46)61-35-20-30(47)40(50)25(2)60-35)44(54)39-38(42(29)52)41(51)28-14-13-15-31(57-3)36(28)43(39)53/h13-17,19,25,30,33,35,40,48,50,52,54,56H,4-12,18,20-24,47H2,1-3H3/t25-,30-,33-,35-,40+,46-/m0/s1
InChIKey
RGFDUKDMYLWAFR-FLIUBGCISA-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] 4-(hydroxymethyl)-3-undecoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

847.3779 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.38518 282.2
[M+Na]+ 870.36712 287.6
[M-H]- 846.37062 280.7
[M+NH4]+ 865.41172 284.4
[M+K]+ 886.34106 277.2
[M+H-H2O]+ 830.37516 269.1
[M+HCOO]- 892.37610 285.4
[M+CH3COO]- 906.39175 288.3
[M+Na-2H]- 868.35257 306.8
[M]+ 847.37735 299.9
[M]- 847.37845 299.9
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.