CID 170455842

[(4e,6z,8s,9s,10e,12s,13r,14s,16s,17r)-14-hydroxy-8,13,17-trimethoxy-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

Structural Information

Molecular Formula
C29H40N2O9
SMILES
C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)/C)OC)OC(=O)N)\C)C)OC)O
InChI
InChI=1S/C29H40N2O9/c1-15-9-8-10-23(37-5)27(40-29(30)36)17(3)11-16(2)26(39-7)22(33)12-18(4)25(38-6)20-13-19(32)14-21(24(20)34)31-28(15)35/h8-11,13-14,16,18,22-23,25-27,33H,12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,15-9+,17-11+/t16-,18-,22-,23-,25+,26+,27-/m0/s1
InChIKey
UKSZRDMAIIVUOR-PZRZMSDNSA-N
Compound name
[(4E,6Z,8S,9S,10E,12S,13R,14S,16S,17R)-14-hydroxy-8,13,17-trimethoxy-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

0
Patents

560.2734 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.280676 233.2
[M+Na]+ 583.262618 238.4
[M-H]- 559.266124 232.6
[M+NH4]+ 578.307223 233.8
[M+K]+ 599.236558 237.3
[M+H-H2O]+ 543.270660 229.8
[M+HCOO]- 605.271601 241.3
[M+CH3COO]- 619.287251 250.8
[M+Na-2H]- 581.248066 224.5
[M]+ 560.27285142 233.4
[M]- 560.27394858 233.4
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.