CID 5889574

71952-91-5

Structural Information

Molecular Formula
C31H43N3O8
SMILES
CC1CC(C(C(/C=C(\C(C(/C=C\C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)NC3CC3)\C)OC)OC(=O)N)/C)C)O)OC
InChI
InChI=1S/C31H43N3O8/c1-16-12-21-26(33-20-10-11-20)23(35)15-22(28(21)37)34-30(38)17(2)8-7-9-24(40-5)29(42-31(32)39)19(4)14-18(3)27(36)25(13-16)41-6/h7-9,14-16,18,20,24-25,27,29,33,36H,10-13H2,1-6H3,(H2,32,39)(H,34,38)/b9-7-,17-8-,19-14-
InChIKey
YMKRDDRXRHTMGF-QROFUBQGSA-N
Compound name
[(4Z,6Z,10Z)-19-(cyclopropylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

585.305 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.31228 232.2
[M+Na]+ 608.29422 237.3
[M-H]- 584.29772 234.6
[M+NH4]+ 603.33882 227.5
[M+K]+ 624.26816 233.7
[M+H-H2O]+ 568.30226 230.4
[M+HCOO]- 630.30320 241.0
[M+CH3COO]- 644.31885 258.3
[M+Na-2H]- 606.27967 224.3
[M]+ 585.30445 232.9
[M]- 585.30555 232.9
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.