CID 54678163

Nsc310131

Structural Information

Molecular Formula
C33H40BN3O10
SMILES
B1(OCCN(CCO1)CNC(=O)C2=C(C3(C(CC4C(=C3O)C(=O)C5C(C4(C)O)C=CC=C5O)C(C2=O)N(C)C)O)O)C6=CC=CC=C6
InChI
InChI=1S/C33H40BN3O10/c1-32(44)19-10-7-11-22(38)23(19)27(39)24-20(32)16-21-26(36(2)3)28(40)25(30(42)33(21,45)29(24)41)31(43)35-17-37-12-14-46-34(47-15-13-37)18-8-5-4-6-9-18/h4-11,19-21,23,26,38,41-42,44-45H,12-17H2,1-3H3,(H,35,43)
InChIKey
ULKAFQOCGVLOAN-UHFFFAOYSA-N
Compound name
4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-N-[(2-phenyl-1,3,6,2-dioxazaborocan-6-yl)methyl]-4,4a,5,5a,6a,10a-hexahydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

649.2807 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.28798 264.7
[M+Na]+ 672.26992 266.4
[M-H]- 648.27342 262.9
[M+NH4]+ 667.31452 265.4
[M+K]+ 688.24386 263.3
[M+H-H2O]+ 632.27796 258.9
[M+HCOO]- 694.27890 266.5
[M+CH3COO]- 708.29455 268.6
[M+Na-2H]- 670.25537 276.5
[M]+ 649.28015 272.2
[M]- 649.28125 272.2
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.