CID 54686195

2-naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-n-[[tetrahydro-2-(2-methylphenyl)-6h-1,3,6,2-dioxazaborocin-6-yl]methyl]-

Structural Information

Molecular Formula
C34H40BN3O10
SMILES
B1(OCCN(CCO1)CNC(=O)C2=C(C3(C(CC4C(=C(C5=C(C4(C)O)C=CC=C5O)O)C3=O)C(C2=O)N(C)C)O)O)C6=CC=CC=C6C
InChI
InChI=1S/C34H40BN3O10/c1-18-8-5-6-10-22(18)35-47-14-12-38(13-15-48-35)17-36-32(44)26-29(41)27(37(3)4)21-16-20-25(30(42)34(21,46)31(26)43)28(40)24-19(33(20,2)45)9-7-11-23(24)39/h5-11,20-21,27,39-40,43,45-46H,12-17H2,1-4H3,(H,36,44)
InChIKey
PQRYGVFEDRGRIE-UHFFFAOYSA-N
Compound name
4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-N-[[2-(2-methylphenyl)-1,3,6,2-dioxazaborocan-6-yl]methyl]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.2807 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.28798 265.5
[M+Na]+ 684.26992 267.5
[M-H]- 660.27342 264.0
[M+NH4]+ 679.31452 266.4
[M+K]+ 700.24386 263.9
[M+H-H2O]+ 644.27796 259.8
[M+HCOO]- 706.27890 267.5
[M+CH3COO]- 720.29455 269.5
[M+Na-2H]- 682.25537 277.5
[M]+ 661.28015 273.9
[M]- 661.28125 273.9
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.