CID 146684084

Muscotoxin c

Structural Information

Molecular Formula
C57H88N12O16
SMILES
CCCCCC(CC1C(C(=O)N[C@@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NC(=CC)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N3CCC[C@H]3C(=O)N1)[C@@H](C)CC)CO)CO)C(C)C)CC4=CC=CC=C4)CCC(=O)N)O)O
InChI
InChI=1S/C57H88N12O16/c1-7-10-12-19-34(72)27-37-47(75)56(84)61-36(22-23-43(58)73)48(76)59-28-44(74)68-24-15-20-41(68)53(81)63-38(26-33-17-13-11-14-18-33)50(78)66-45(31(4)5)55(83)65-39(29-70)51(79)60-35(9-3)49(77)64-40(30-71)52(80)67-46(32(6)8-2)57(85)69-25-16-21-42(69)54(82)62-37/h9,11,13-14,17-18,31-32,34,36-42,45-47,70-72,75H,7-8,10,12,15-16,19-30H2,1-6H3,(H2,58,73)(H,59,76)(H,60,79)(H,61,84)(H,62,82)(H,63,81)(H,64,77)(H,65,83)(H,66,78)(H,67,80)/t32-,34?,36+,37?,38-,39-,40-,41-,42-,45+,46+,47?/m0/s1
InChIKey
BMPIZPUAPRMYEH-XSHUOMFLSA-N
Compound name
3-[(6R,13S,19R,22S,28S,31R,34S,37S)-34-benzyl-19-[(2S)-butan-2-yl]-25-ethylidene-9-hydroxy-10-(2-hydroxyheptyl)-22,28-bis(hydroxymethyl)-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-31-propan-2-yl-1,4,7,11,17,20,23,26,29,32,35-undecazatricyclo[35.3.0.013,17]tetracontan-6-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1196.6442 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1197.6515 303.5
[M+Na]+ 1219.6334 302.8
[M-H]- 1195.6369 289.1
[M+NH4]+ 1214.6780 297.2
[M+K]+ 1235.6074 284.3
[M+H-H2O]+ 1179.6415 269.6
[M+HCOO]- 1241.6424 297.2
[M+CH3COO]- 1255.6581 299.2
[M+Na-2H]- 1217.6189 295.9
[M]+ 1196.6437 299.8
[M]- 1196.6447 299.8
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

No patent data available for this compound.