CID 146683707

Muscotoxin b

Structural Information

Molecular Formula
C59H92N12O16
SMILES
CCCCCC(CC1C(C(=O)N[C@@H](C(=O)NCC(=O)N2CC(C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N/C(=C/C)/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@@H](C)CC)CC4=CC=CC=C4)C)CCC(=O)N)O)O
InChI
InChI=1S/C59H92N12O16/c1-8-12-14-20-36(74)27-39-49(77)58(86)63-38(22-23-45(60)75)50(78)61-28-46(76)71-29-32(5)25-44(71)56(84)65-40(26-35-18-15-13-16-19-35)52(80)68-47(33(6)9-2)57(85)67-41(30-72)53(81)62-37(11-4)51(79)66-42(31-73)54(82)69-48(34(7)10-3)59(87)70-24-17-21-43(70)55(83)64-39/h11,13,15-16,18-19,32-34,36,38-44,47-49,72-74,77H,8-10,12,14,17,20-31H2,1-7H3,(H2,60,75)(H,61,78)(H,62,81)(H,63,86)(H,64,83)(H,65,84)(H,66,79)(H,67,85)(H,68,80)(H,69,82)/b37-11+/t32?,33-,34-,36?,38+,39?,40-,41-,42-,43-,44-,47+,48+,49?/m0/s1
InChIKey
IENVYLXDLCRGRL-SIGWKKDNSA-N
Compound name
3-[(6R,13S,19R,22S,25E,28S,31R,34S,37S)-34-benzyl-19,31-bis[(2S)-butan-2-yl]-25-ethylidene-9-hydroxy-10-(2-hydroxyheptyl)-22,28-bis(hydroxymethyl)-39-methyl-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-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

1224.6754 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1225.6827 310.1
[M+Na]+ 1247.6646 309.7
[M-H]- 1223.6681 296.0
[M+NH4]+ 1242.7092 304.0
[M+K]+ 1263.6386 290.6
[M+H-H2O]+ 1207.6727 276.5
[M+HCOO]- 1269.6736 303.8
[M+CH3COO]- 1283.6893 305.6
[M+Na-2H]- 1245.6501 303.0
[M]+ 1224.6749 306.7
[M]- 1224.6759 306.7
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.