CID 3009710

Chembl442306

Structural Information

Molecular Formula
C56H90N8O17
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H](CNC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H](CC4=CC=C(C=C4)O)O)[C@@H](CC(=O)NCCCCCC(=O)O)O)O)O
InChI
InChI=1S/C56H90N8O17/c1-5-32(2)25-33(3)15-11-8-6-7-9-12-16-44(72)59-39-27-37(67)30-58-54(79)50-41(69)22-24-63(50)56(81)49(43(71)29-45(73)57-23-14-10-13-17-46(74)75)62-53(78)48(42(70)26-35-18-20-36(66)21-19-35)61-52(77)40-28-38(68)31-64(40)55(80)47(34(4)65)60-51(39)76/h18-21,32-34,37-43,47-50,65-71H,5-17,22-31H2,1-4H3,(H,57,73)(H,58,79)(H,59,72)(H,60,76)(H,61,77)(H,62,78)(H,74,75)/t32?,33?,34-,37-,38-,39+,40+,41+,42-,43-,47+,48+,49+,50+/m1/s1
InChIKey
NWUGPRIMAOZNPT-NBNRWQCGSA-N
Compound name
6-[[(3R)-3-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1146.6423 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1147.6496 323.0
[M+Na]+ 1169.6315 321.0
[M-H]- 1145.6350 316.3
[M+NH4]+ 1164.6761 319.2
[M+K]+ 1185.6055 308.8
[M+H-H2O]+ 1129.6396 291.4
[M+HCOO]- 1191.6405 318.7
[M+CH3COO]- 1205.6562 320.4
[M+Na-2H]- 1167.6170 329.0
[M]+ 1146.6418 327.4
[M]- 1146.6428 327.4
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.