CID 6474371

3-({19-[(8e)(1s,2s,3r)-1,2-dihydroxy-9-(4-methoxyphenyl)-3-methylnon-8-enyl](1s,20s,23s,8r,15r,19r,24r)-4,7,10,13,18,22,26-heptaaza-1,15,20,24-tetrahydroxy-4-methyl-3,6,9,12,17,21,25-heptaoxobicyclo[21.3.0]hexacos-8-yl}methyl)indole-2-carboxylic acid

Structural Information

Molecular Formula
C47H62N8O16
SMILES
C[C@H](CCCC/C=C/C1=CC=C(C=C1)OC)[C@@H]([C@H]([C@@H]2[C@@H](C(=O)N[C@H]3[C@H](C(=O)N[C@@]3(CC(=O)N(CC(=O)N[C@@H](C(=O)NCC(=O)NC[C@@H](CC(=O)N2)O)CC4=C(NC5=CC=CC=C54)C(=O)O)C)O)O)O)O)O
InChI
InChI=1S/C47H62N8O16/c1-24(10-6-4-5-7-11-25-14-16-27(71-3)17-15-25)38(61)39(62)37-40(63)44(66)53-42-41(64)45(67)54-47(42,70)20-35(60)55(2)23-34(59)50-31(19-29-28-12-8-9-13-30(28)51-36(29)46(68)69)43(65)49-22-33(58)48-21-26(56)18-32(57)52-37/h7-9,11-17,24,26,31,37-42,51,56,61-64,70H,4-6,10,18-23H2,1-3H3,(H,48,58)(H,49,65)(H,50,59)(H,52,57)(H,53,66)(H,54,67)(H,68,69)/b11-7+/t24-,26-,31-,37-,38+,39+,40+,41-,42+,47+/m1/s1
InChIKey
SUTLNZKJLZEWSJ-ORWYXOMXSA-N
Compound name
3-[[(1S,4S,5R,9R,16R,23S,26R)-5-[(E,1S,2S,3R)-1,2-dihydroxy-9-(4-methoxyphenyl)-3-methylnon-8-enyl]-4,9,23,26-tetrahydroxy-20-methyl-3,7,12,15,18,21,25-heptaoxo-2,6,11,14,17,20,24-heptazabicyclo[21.3.0]hexacosan-16-yl]methyl]-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

994.4284 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.43568 273.4
[M+Na]+ 1017.4176 276.2
[M-H]- 993.42112 263.1
[M+NH4]+ 1012.4622 270.0
[M+K]+ 1033.3916 259.1
[M+H-H2O]+ 977.42566 242.5
[M+HCOO]- 1039.4266 270.7
[M+CH3COO]- 1053.4423 273.6
[M+Na-2H]- 1015.4031 268.2
[M]+ 994.42785 277.7
[M]- 994.42895 277.7
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

No patent data available for this compound.