CID 155802350

Lobocyclamide a

Structural Information

Molecular Formula
C59H95N11O15
SMILES
CCCCC[C@@H]1CC(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(C)C)[C@H](C)CC)C(C)CC)CC(C)C)CC3=CC=C(C=C3)O)CCO)O)CO
InChI
InChI=1S/C59H95N11O15/c1-11-15-16-17-37-27-47(75)62-45(31-72)55(81)63-40(14-4)59(85)70-30-39(74)28-46(70)56(82)64-41(22-23-71)52(78)66-44(26-36-18-20-38(73)21-19-36)53(79)65-43(25-33(7)8)54(80)68-50(35(10)13-3)58(84)69-49(34(9)12-2)57(83)67-42(24-32(5)6)51(77)60-29-48(76)61-37/h14,18-21,32-35,37,39,41-46,49-50,71-74H,11-13,15-17,22-31H2,1-10H3,(H,60,77)(H,61,76)(H,62,75)(H,63,81)(H,64,82)(H,65,79)(H,66,78)(H,67,83)(H,68,80)(H,69,84)/b40-14+/t34-,35?,37-,39-,41+,42+,43-,44-,45+,46+,49+,50+/m1/s1
InChIKey
UCGPFEODLDUNCV-ILYSEUNQSA-N
Compound name
(3E,6S,10R,16S,19S,22S,25R,28R,31S,34S,36R)-22-butan-2-yl-19-[(2R)-butan-2-yl]-3-ethylidene-36-hydroxy-31-(2-hydroxyethyl)-6-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-16,25-bis(2-methylpropyl)-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1197.7009 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1198.7082 314.1
[M+Na]+ 1220.6901 314.2
[M-H]- 1196.6936 299.4
[M+NH4]+ 1215.7347 307.7
[M+K]+ 1236.6641 289.3
[M+H-H2O]+ 1180.6982 280.0
[M+HCOO]- 1242.6991 307.6
[M+CH3COO]- 1256.7148 309.5
[M+Na-2H]- 1218.6756 308.1
[M]+ 1197.7004 311.0
[M]- 1197.7014 311.0
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.