CID 14315169

Chembl1253515

Structural Information

Molecular Formula
C50H81N7O16
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=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](C)O)C)O)O)O
InChI
InChI=1S/C50H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36(63)51-33-24-35(62)46(69)55-48(71)40-41(64)27(2)25-57(40)50(73)38(29(4)59)53-47(70)39(43(66)42(65)30-19-21-31(60)22-20-30)54-45(68)34-23-32(61)26-56(34)49(72)37(28(3)58)52-44(33)67/h19-22,27-29,32-35,37-43,46,58-62,64-66,69H,5-18,23-26H2,1-4H3,(H,51,63)(H,52,67)(H,53,70)(H,54,68)(H,55,71)/t27-,28+,29+,32+,33-,34-,35+,37-,38-,39-,40-,41-,42-,43-,46+/m0/s1
InChIKey
YKPHLXGEPNYRPY-ZIUFDZNVSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

39
Patents

1035.574 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1036.5813 306.1
[M+Na]+ 1058.5632 306.4
[M-H]- 1034.5667 297.3
[M+NH4]+ 1053.6078 302.5
[M+K]+ 1074.5372 293.7
[M+H-H2O]+ 1018.5713 276.8
[M+HCOO]- 1080.5722 302.5
[M+CH3COO]- 1094.5879 304.7
[M+Na-2H]- 1056.5487 308.3
[M]+ 1035.5735 307.3
[M]- 1035.5745 307.3
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