CID 5358471

Nsc255108

Structural Information

Molecular Formula
C33H46N2O11
SMILES
CC1CC(C(C(/C=C(/C(C(/C=C\C=C(\C(=O)NC2=CC(=C(C(=C2OC(=O)C)C1)OC)OC(=O)C)/C)OC)OC(=O)N)\C)C)O)OC
InChI
InChI=1S/C33H46N2O11/c1-17-13-23-30(45-22(6)37)24(16-27(31(23)43-9)44-21(5)36)35-32(39)18(2)11-10-12-25(41-7)29(46-33(34)40)20(4)15-19(3)28(38)26(14-17)42-8/h10-12,15-17,19,25-26,28-29,38H,13-14H2,1-9H3,(H2,34,40)(H,35,39)/b12-10-,18-11+,20-15+
InChIKey
SMJLJYSWSZSYCN-QIDZHBFPSA-N
Compound name
[(4E,6Z,10E)-22-acetyloxy-9-carbamoyloxy-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-20-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.3102 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.31748 250.5
[M+Na]+ 669.29942 253.4
[M-H]- 645.30292 249.6
[M+NH4]+ 664.34402 247.2
[M+K]+ 685.27336 255.2
[M+H-H2O]+ 629.30746 246.7
[M+HCOO]- 691.30840 257.0
[M+CH3COO]- 705.32405 266.9
[M+Na-2H]- 667.28487 240.0
[M]+ 646.30965 254.9
[M]- 646.31075 254.9
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.