CID 3009706

Chembl413520

Structural Information

Molecular Formula
C50H81N7O15
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](CCO)O)O)O
InChI
InChI=1S/C50H81N7O15/c1-5-28(2)22-29(3)12-10-8-6-7-9-11-13-40(66)52-35-24-33(61)26-51-48(70)44-38(64)18-20-56(44)50(72)43(37(63)19-21-58)55-47(69)42(39(65)23-31-14-16-32(60)17-15-31)54-46(68)36-25-34(62)27-57(36)49(71)41(30(4)59)53-45(35)67/h14-17,28-30,33-39,41-44,58-65H,5-13,18-27H2,1-4H3,(H,51,70)(H,52,66)(H,53,67)(H,54,68)(H,55,69)/t28?,29?,30-,33-,34-,35+,36+,37-,38+,39-,41+,42+,43+,44+/m1/s1
InChIKey
IKKISLKTMBORQZ-KESYHRTFSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-1,3-dihydroxypropyl]-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

1019.57904 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1020.5863 304.3
[M+Na]+ 1042.5683 304.3
[M-H]- 1018.5718 295.8
[M+NH4]+ 1037.6129 300.8
[M+K]+ 1058.5422 291.5
[M+H-H2O]+ 1002.5763 273.7
[M+HCOO]- 1064.5772 300.8
[M+CH3COO]- 1078.5929 303.0
[M+Na-2H]- 1040.5537 306.5
[M]+ 1019.5785 308.0
[M]- 1019.5796 308.0
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.