CID 3009717

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

Structural Information

Molecular Formula
C52H86N8O15
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(C)C)O)O)O)O
InChI
InChI=1S/C52H86N8O15/c1-7-29(2)24-30(3)14-12-10-8-9-11-13-15-41(68)53-35-27-40(67)48(71)57-50(73)45-38(65)21-23-59(45)52(75)44(37(64)20-22-58(5)6)56-49(72)43(39(66)25-32-16-18-33(62)19-17-32)55-47(70)36-26-34(63)28-60(36)51(74)42(31(4)61)54-46(35)69/h16-19,29-31,34-40,42-45,48,61-67,71H,7-15,20-28H2,1-6H3,(H,53,68)(H,54,69)(H,55,70)(H,56,72)(H,57,73)/t29?,30?,31-,34-,35+,36+,37-,38+,39-,40-,42+,43+,44+,45+,48-/m1/s1
InChIKey
BQPVDIRCYKTEHU-LAQIIWEPSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-(dimethylamino)-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

1062.6212 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.6285 316.2
[M+Na]+ 1085.6104 315.8
[M-H]- 1061.6139 308.8
[M+NH4]+ 1080.6550 312.9
[M+K]+ 1101.5844 302.9
[M+H-H2O]+ 1045.6185 285.4
[M+HCOO]- 1107.6194 312.6
[M+CH3COO]- 1121.6351 314.4
[M+Na-2H]- 1083.5959 321.5
[M]+ 1062.6207 322.5
[M]- 1062.6217 322.5
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.