CID 155802443

Trichormamide a

Structural Information

Molecular Formula
C58H93N11O15
SMILES
CCCCCCC[C@@H]1CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCCC2C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NC(C(=O)N3CCC[C@H]3C(=O)NCC(=O)N1)C(C)CC)[C@H](C)CC)CC(C)C)CC4=CC=C(C=C4)O)CO)CO)CO
InChI
InChI=1S/C58H93N11O15/c1-8-11-12-13-14-17-37-28-46(74)61-41(30-70)52(78)65-43(32-72)57(83)68-24-16-19-45(68)55(81)64-42(31-71)53(79)63-40(27-36-20-22-38(73)23-21-36)50(76)62-39(26-33(4)5)51(77)66-48(34(6)9-2)56(82)67-49(35(7)10-3)58(84)69-25-15-18-44(69)54(80)59-29-47(75)60-37/h20-23,33-35,37,39-45,48-49,70-73H,8-19,24-32H2,1-7H3,(H,59,80)(H,60,75)(H,61,74)(H,62,76)(H,63,79)(H,64,81)(H,65,78)(H,66,77)(H,67,82)/t34-,35?,37-,39-,40-,41-,42-,43-,44+,45?,48+,49?/m1/s1
InChIKey
YNLIJTVZSFUHKP-KTOYLDSTSA-N
Compound name
(3R,6R,10R,16S,25S,28R,31R,34R)-22-butan-2-yl-25-[(2R)-butan-2-yl]-10-heptyl-3,6,34-tris(hydroxymethyl)-31-[(4-hydroxyphenyl)methyl]-28-(2-methylpropyl)-1,4,7,11,14,20,23,26,29,32,35-undecazatricyclo[35.3.0.016,20]tetracontane-2,5,8,12,15,21,24,27,30,33,36-undecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1183.6853 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1184.6926 305.3
[M+Na]+ 1206.6745 305.9
[M-H]- 1182.6780 290.0
[M+NH4]+ 1201.7191 299.1
[M+K]+ 1222.6485 285.5
[M+H-H2O]+ 1166.6826 271.7
[M+HCOO]- 1228.6835 299.2
[M+CH3COO]- 1242.6992 301.2
[M+Na-2H]- 1204.6600 295.1
[M]+ 1183.6848 301.1
[M]- 1183.6858 301.1
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.