CID 484612

Nova-12

Structural Information

Molecular Formula
C44H49NO16
SMILES
CCCCC(=O)OC1=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)OC(=O)CCCC
InChI
InChI=1S/C44H49NO16/c1-5-7-12-31(47)59-26-15-14-22(16-28(26)60-32(48)13-8-6-2)43(54)57-20-30(46)44(55)18-24-35(29(19-44)61-33-17-25(45)38(49)21(3)58-33)42(53)37-36(40(24)51)39(50)23-10-9-11-27(56-4)34(23)41(37)52/h9-11,14-16,21,25,29,33,38,49,51,53,55H,5-8,12-13,17-20,45H2,1-4H3/t21-,25-,29-,33-,38+,44-/m0/s1
InChIKey
KCQTYPOSVISTMV-IQRGGLEDSA-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-di(pentanoyloxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

847.3051 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.31238 281.2
[M+Na]+ 870.29432 285.4
[M-H]- 846.29782 281.6
[M+NH4]+ 865.33892 283.5
[M+K]+ 886.26826 274.2
[M+H-H2O]+ 830.30236 267.7
[M+HCOO]- 892.30330 284.5
[M+CH3COO]- 906.31895 287.4
[M+Na-2H]- 868.27977 306.1
[M]+ 847.30455 300.9
[M]- 847.30565 300.9
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.