CID 474779

N-[[(1s)-3-amino-1-hydroxy-3-oxo-propyl]-trihydroxy-[(1s)-1-hydroxyethyl]-[(1r)-1-hydroxy-2-(2-hydroxy-2,3-dihydrobenzofuran-5-yl)ethyl]-hexaoxo-[?]yl]-10,12-dimethyl-tetradecanamide

Structural Information

Molecular Formula
C52H82N8O16
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=CC5=C(C=C4)OC(C5)O)O)[C@H](CC(=O)N)O)O)O
InChI
InChI=1S/C52H82N8O16/c1-5-27(2)18-28(3)12-10-8-6-7-9-11-13-41(68)55-34-22-32(62)25-54-50(73)46-36(64)16-17-59(46)52(75)45(38(66)24-40(53)67)58-49(72)44(37(65)20-30-14-15-39-31(19-30)21-42(69)76-39)57-48(71)35-23-33(63)26-60(35)51(74)43(29(4)61)56-47(34)70/h14-15,19,27-29,32-38,42-46,61-66,69H,5-13,16-18,20-26H2,1-4H3,(H2,53,67)(H,54,73)(H,55,68)(H,56,70)(H,57,71)(H,58,72)/t27?,28?,29-,32+,33+,34?,35-,36-,37+,38-,42?,43-,44-,45-,46-/m0/s1
InChIKey
DULUVSWVIXJZRU-ZWYPULDNSA-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-(2-hydroxy-2,3-dihydro-1-benzofuran-5-yl)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

1074.5848 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.5921 310.3
[M+Na]+ 1097.5740 309.2
[M-H]- 1073.5775 303.6
[M+NH4]+ 1092.6186 307.4
[M+K]+ 1113.5480 302.9
[M+H-H2O]+ 1057.5821 282.3
[M+HCOO]- 1119.5830 307.1
[M+CH3COO]- 1133.5987 309.0
[M+Na-2H]- 1095.5595 313.3
[M]+ 1074.5843 316.3
[M]- 1074.5853 316.3
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.