CID 3009712

N-[[(1r)-3-amino-1-hydroxy-propyl]-tetrahydroxy-[(1r)-1-hydroxyethyl]-[(1r)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-10,12-dimethyl-tetradecanamide

Structural Information

Molecular Formula
C50H82N8O15
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=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](CCN)O)O)O)O
InChI
InChI=1S/C50H82N8O15/c1-5-27(2)22-28(3)12-10-8-6-7-9-11-13-39(66)52-33-25-38(65)46(69)56-48(71)43-36(63)19-21-57(43)50(73)42(35(62)18-20-51)55-47(70)41(37(64)23-30-14-16-31(60)17-15-30)54-45(68)34-24-32(61)26-58(34)49(72)40(29(4)59)53-44(33)67/h14-17,27-29,32-38,40-43,46,59-65,69H,5-13,18-26,51H2,1-4H3,(H,52,66)(H,53,67)(H,54,68)(H,55,70)(H,56,71)/t27?,28?,29-,32-,33+,34+,35-,36+,37-,38-,40+,41+,42+,43+,46-/m1/s1
InChIKey
YYGXHOJTNNUBGH-GTXDJNDKSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,21,25-tetrahydroxy-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

1034.59 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1035.5973 308.4
[M+Na]+ 1057.5792 308.1
[M-H]- 1033.5827 300.0
[M+NH4]+ 1052.6238 304.9
[M+K]+ 1073.5532 296.7
[M+H-H2O]+ 1017.5873 278.0
[M+HCOO]- 1079.5882 304.8
[M+CH3COO]- 1093.6039 306.8
[M+Na-2H]- 1055.5647 313.0
[M]+ 1034.5895 312.6
[M]- 1034.5905 312.6
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.