CID 474765

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

Structural Information

Molecular Formula
C50H80N8O15
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)NC1C[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)N)O)O)O
InChI
InChI=1S/C50H80N8O15/c1-5-27(2)20-28(3)12-10-8-6-7-9-11-13-40(67)53-34-22-32(61)25-52-48(71)44-36(63)18-19-57(44)50(73)43(38(65)24-39(51)66)56-47(70)42(37(64)21-30-14-16-31(60)17-15-30)55-46(69)35-23-33(62)26-58(35)49(72)41(29(4)59)54-45(34)68/h14-17,27-29,32-38,41-44,59-65H,5-13,18-26H2,1-4H3,(H2,51,66)(H,52,71)(H,53,67)(H,54,68)(H,55,69)(H,56,70)/t27?,28?,29-,32+,33+,34?,35-,36-,37+,38-,41-,42-,43-,44-/m0/s1
InChIKey
ZDGSWUBIMMFISL-QGEXWDGHSA-N
Compound name
N-[(3S,6S,9S,11R,15S,20R,24S,25S)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1S)-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

1032.5743 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1033.5816 307.5
[M+Na]+ 1055.5635 306.7
[M-H]- 1031.5670 299.8
[M+NH4]+ 1050.6081 304.1
[M+K]+ 1071.5375 294.9
[M+H-H2O]+ 1015.5716 276.4
[M+HCOO]- 1077.5725 303.9
[M+CH3COO]- 1091.5882 306.0
[M+Na-2H]- 1053.5490 312.2
[M]+ 1032.5738 313.4
[M]- 1032.5748 313.4
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.