CID 121225706

Mulundocandin

Structural Information

Molecular Formula
C48H77N7O16
SMILES
CCC(C)CCCCCCCCCCC(=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(C4=CC=C(C=C4)O)O)O)CO)C)O)O)O
InChI
InChI=1S/C48H77N7O16/c1-5-25(2)14-12-10-8-6-7-9-11-13-15-35(61)49-31-21-34(60)44(67)53-46(69)38-39(62)26(3)22-55(38)47(70)32(24-56)50-45(68)37(41(64)40(63)28-16-18-29(58)19-17-28)52-43(66)33-20-30(59)23-54(33)48(71)36(27(4)57)51-42(31)65/h16-19,25-27,30-34,36-41,44,56-60,62-64,67H,5-15,20-24H2,1-4H3,(H,49,61)(H,50,68)(H,51,65)(H,52,66)(H,53,69)/t25?,26-,27+,30+,31-,32-,33-,34+,36-,37-,38-,39-,40?,41-,44+/m0/s1
InChIKey
WUPSJTQKGFMDON-FUMJLYDLSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-12-methyltetradecanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

137
Patents

1007.54266 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1008.5499 314.0
[M+Na]+ 1030.5319 319.3
[M+NH4]+ 1025.5765 317.8
[M+K]+ 1046.5058 316.9
[M-H]- 1006.5354 312.6
[M+Na-2H]- 1028.5173 323.8
[M]+ 1007.5421 316.9
[M]- 1007.5432 316.9
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