CID 23958192

Chembl486827

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

3
References

3
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

literature stripe

Patent stripe

patents stripe