CID 6474372

3-({19-[(8e)(1s,2s,3r)-1,2-dihydroxy-9-(4-methoxyphenyl)-3-methylnon-8-enyl](1s,20s,23s,8r,15r,19r)-4,7,10,13,18,22,26-heptaaza-1,15,20-trihydroxy-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
C47H62N8O15
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]3CC(=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
InChI
InChI=1S/C47H62N8O15/c1-25(10-6-4-5-7-11-26-14-16-28(70-3)17-15-26)41(62)42(63)40-43(64)45(66)52-33-20-35(58)54-47(33,69)21-38(61)55(2)24-37(60)50-32(19-30-29-12-8-9-13-31(29)51-39(30)46(67)68)44(65)49-23-36(59)48-22-27(56)18-34(57)53-40/h7-9,11-17,25,27,32-33,40-43,51,56,62-64,69H,4-6,10,18-24H2,1-3H3,(H,48,59)(H,49,65)(H,50,60)(H,52,66)(H,53,57)(H,54,58)(H,67,68)/b11-7+/t25-,27-,32-,33+,40-,41+,42+,43+,47+/m1/s1
InChIKey
TVFKJJHTZJXGFY-MAFZRRIWSA-N
Compound name
3-[[(1S,4S,5R,9R,16R,23S)-5-[(E,1S,2S,3R)-1,2-dihydroxy-9-(4-methoxyphenyl)-3-methylnon-8-enyl]-4,9,23-trihydroxy-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

978.4335 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.44078 271.9
[M+Na]+ 1001.4227 274.8
[M-H]- 977.42622 261.4
[M+NH4]+ 996.46732 268.5
[M+K]+ 1017.3967 257.5
[M+H-H2O]+ 961.43076 240.4
[M+HCOO]- 1023.4317 269.3
[M+CH3COO]- 1037.4474 272.1
[M+Na-2H]- 999.40817 266.2
[M]+ 978.43295 277.1
[M]- 978.43405 277.1
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.