CID 3009713

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

Structural Information

Molecular Formula
C50H78N8O15
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](CC#N)O)O)O)O
InChI
InChI=1S/C50H78N8O15/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,5-13,18-19,21-26H2,1-4H3,(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
IPXZZBMTAQGRPI-GTXDJNDKSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-2-cyano-1-hydroxyethyl]-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

1030.5587 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.5660 319.0
[M+Na]+ 1053.5479 317.6
[M-H]- 1029.5514 305.4
[M+NH4]+ 1048.5925 313.8
[M+K]+ 1069.5219 305.5
[M+H-H2O]+ 1013.5560 289.6
[M+HCOO]- 1075.5569 313.5
[M+CH3COO]- 1089.5726 315.2
[M+Na-2H]- 1051.5334 320.0
[M]+ 1030.5582 320.9
[M]- 1030.5592 320.9
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.