CID 54688749

Nsc310132

Structural Information

Molecular Formula
C35H44BN3O10
SMILES
B1(OCC(N(C(CO1)C)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)C)C6=CC=CC=C6
InChI
InChI=1S/C35H44BN3O10/c1-18-15-48-36(20-10-7-6-8-11-20)49-16-19(2)39(18)17-37-33(45)27-30(42)28(38(4)5)23-14-22-26(31(43)35(23,47)32(27)44)29(41)25-21(34(22,3)46)12-9-13-24(25)40/h6-13,18-19,21-23,25,28,40,43-44,46-47H,14-17H2,1-5H3,(H,37,45)
InChIKey
CCKRUYJZGKQUOK-UHFFFAOYSA-N
Compound name
4-(dimethylamino)-N-[(5,7-dimethyl-2-phenyl-1,3,6,2-dioxazaborocan-6-yl)methyl]-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,6a,10a-hexahydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

677.31195 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.31923 267.3
[M+Na]+ 700.30117 269.2
[M-H]- 676.30467 265.7
[M+NH4]+ 695.34577 268.1
[M+K]+ 716.27511 265.6
[M+H-H2O]+ 660.30921 261.8
[M+HCOO]- 722.31015 269.2
[M+CH3COO]- 736.32580 271.1
[M+Na-2H]- 698.28662 279.5
[M]+ 677.31140 275.2
[M]- 677.31250 275.2
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.