CID 171990381

Noducyclamide a3

Structural Information

Molecular Formula
C58H93N11O14
SMILES
CCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N3C[C@@H](C[C@H]3C(=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(C)C)C(C)C)CC(C)C)CC4=CC=C(C=C4)O)O)O)CCC(=O)N
InChI
InChI=1S/C58H93N11O14/c1-10-11-12-13-14-15-36-25-47(74)62-40(20-21-46(59)73)57(82)69-30-39(72)27-45(69)58(83)68-29-38(71)26-44(68)54(79)64-43(24-35-16-18-37(70)19-17-35)52(77)63-42(23-32(4)5)53(78)66-50(34(8)9)56(81)67-49(33(6)7)55(80)65-41(22-31(2)3)51(76)60-28-48(75)61-36/h16-19,31-34,36,38-45,49-50,70-72H,10-15,20-30H2,1-9H3,(H2,59,73)(H,60,76)(H,61,75)(H,62,74)(H,63,77)(H,64,79)(H,65,80)(H,66,78)(H,67,81)/t36-,38-,39-,40+,41+,42-,43+,44+,45+,49-,50+/m1/s1
InChIKey
OHIYJYWUFFGUNA-KGIBTFFPSA-N
Compound name
3-[(3S,5R,9S,13R,19S,22R,25S,28R,31S,34S,36R)-13-heptyl-5,36-dihydroxy-31-[(4-hydroxyphenyl)methyl]-19,28-bis(2-methylpropyl)-2,8,11,15,18,21,24,27,30,33-decaoxo-22,25-di(propan-2-yl)-1,7,10,14,17,20,23,26,29,32-decazatricyclo[32.3.0.03,7]heptatriacontan-9-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1167.6903 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1168.6976 316.0
[M+Na]+ 1190.6795 316.5
[M-H]- 1166.6830 303.3
[M+NH4]+ 1185.7241 310.8
[M+K]+ 1206.6535 296.8
[M+H-H2O]+ 1150.6876 282.6
[M+HCOO]- 1212.6885 310.5
[M+CH3COO]- 1226.7042 312.3
[M+Na-2H]- 1188.6650 310.9
[M]+ 1167.6898 317.4
[M]- 1167.6908 317.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.