CID 72475

L-688786

Structural Information

Molecular Formula
C50H80N8O17
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]([C@H](C4=CC=C(C=C4)O)O)O)[C@H](CC(=O)N)O)O)O)O
InChI
InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25?,26?,27-,30+,31-,32-,33-,34-,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1
InChIKey
DQXPFAADCTZLNL-YSHLLHMASA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-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

39
References

414
Patents

1064.5641 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1065.5714 308.7
[M+Na]+ 1087.5533 307.0
[M-H]- 1063.5568 302.1
[M+NH4]+ 1082.5979 305.2
[M+K]+ 1103.5273 296.1
[M+H-H2O]+ 1047.5614 278.0
[M+HCOO]- 1109.5623 305.0
[M+CH3COO]- 1123.5780 307.0
[M+Na-2H]- 1085.5388 314.8
[M]+ 1064.5636 313.3
[M]- 1064.5646 313.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe