CID 3009701

Chembl428798

Structural Information

Molecular Formula
C50H79N7O16
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)O)O)O)O
InChI
InChI=1S/C50H79N7O16/c1-5-27(2)20-28(3)12-10-8-6-7-9-11-13-39(65)52-34-22-32(60)25-51-48(71)44-36(62)18-19-56(44)50(73)43(38(64)24-40(66)67)55-47(70)42(37(63)21-30-14-16-31(59)17-15-30)54-46(69)35-23-33(61)26-57(35)49(72)41(29(4)58)53-45(34)68/h14-17,27-29,32-38,41-44,58-64H,5-13,18-26H2,1-4H3,(H,51,71)(H,52,65)(H,53,68)(H,54,69)(H,55,70)(H,66,67)/t27?,28?,29-,32-,33-,34+,35+,36+,37-,38-,41+,42+,43+,44+/m1/s1
InChIKey
BYDYOAYMMFPOIW-IQTRWBIESA-N
Compound name
(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-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1033.5583 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1034.5656 304.2
[M+Na]+ 1056.5475 303.5
[M-H]- 1032.5510 296.6
[M+NH4]+ 1051.5921 300.7
[M+K]+ 1072.5215 290.6
[M+H-H2O]+ 1016.5556 273.5
[M+HCOO]- 1078.5565 300.7
[M+CH3COO]- 1092.5722 302.9
[M+Na-2H]- 1054.5330 307.0
[M]+ 1033.5578 308.5
[M]- 1033.5588 308.5
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.