CID 3009708

Chembl408249

Structural Information

Molecular Formula
C56H93N9O15
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)NCCCCCCN)O)O)O
InChI
InChI=1S/C56H93N9O15/c1-5-33(2)26-34(3)16-12-8-6-7-9-13-17-45(73)60-40-28-38(68)31-59-54(78)50-42(70)22-25-64(50)56(80)49(44(72)30-46(74)58-24-15-11-10-14-23-57)63-53(77)48(43(71)27-36-18-20-37(67)21-19-36)62-52(76)41-29-39(69)32-65(41)55(79)47(35(4)66)61-51(40)75/h18-21,33-35,38-44,47-50,66-72H,5-17,22-32,57H2,1-4H3,(H,58,74)(H,59,78)(H,60,73)(H,61,75)(H,62,76)(H,63,77)/t33?,34?,35-,38-,39-,40+,41+,42+,43-,44-,47+,48+,49+,50+/m1/s1
InChIKey
JGANSNMCVQOLKE-GSRRVWBNSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-3-(6-aminohexylamino)-1-hydroxy-3-oxopropyl]-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-18-yl]-10,12-dimethyltetradecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1131.6791 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1132.6864 325.9
[M+Na]+ 1154.6683 324.6
[M-H]- 1130.6718 318.2
[M+NH4]+ 1149.7129 322.2
[M+K]+ 1170.6423 313.4
[M+H-H2O]+ 1114.6764 294.2
[M+HCOO]- 1176.6773 321.6
[M+CH3COO]- 1190.6930 323.2
[M+Na-2H]- 1152.6538 333.2
[M]+ 1131.6786 331.5
[M]- 1131.6796 331.5
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.