CID 484601

Nova-1

Structural Information

Molecular Formula
C37H39NO14
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)OC)O)N)O
InChI
InChI=1S/C37H39NO14/c1-16-31(40)21(38)11-26(51-16)52-24-13-37(46,25(39)15-50-36(45)17-8-9-18(14-47-2)23(10-17)49-4)12-20-28(24)35(44)30-29(33(20)42)32(41)19-6-5-7-22(48-3)27(19)34(30)43/h5-10,16,21,24,26,31,40,42,44,46H,11-15,38H2,1-4H3/t16-,21-,24-,26-,31+,37-/m0/s1
InChIKey
PNWWWQBFWIRHLZ-AVSWKYKGSA-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-methoxy-4-(methoxymethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

344
Patents

721.23706 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.24434 259.7
[M+Na]+ 744.22628 265.0
[M-H]- 720.22978 258.2
[M+NH4]+ 739.27088 262.0
[M+K]+ 760.20022 255.2
[M+H-H2O]+ 704.23432 247.2
[M+HCOO]- 766.23526 263.4
[M+CH3COO]- 780.25091 266.9
[M+Na-2H]- 742.21173 283.2
[M]+ 721.23651 277.1
[M]- 721.23761 277.1
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