CID 171990485

Noducyclamide a2

Structural Information

Molecular Formula
C58H93N11O14
SMILES
CCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N3CCC[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)O)C(C)C)CC(C)C)CC4=CC=C(C=C4)O)O)CCC(=O)N
InChI
InChI=1S/C58H93N11O14/c1-10-11-12-13-14-16-36-28-46(73)62-39(22-23-45(59)72)56(81)69-31-38(71)29-44(69)57(82)68-24-15-17-43(68)53(78)64-42(27-35-18-20-37(70)21-19-35)51(76)63-41(26-33(4)5)52(77)66-48(34(6)7)54(79)67-49(58(8,9)83)55(80)65-40(25-32(2)3)50(75)60-30-47(74)61-36/h18-21,32-34,36,38-44,48-49,70-71,83H,10-17,22-31H2,1-9H3,(H2,59,72)(H,60,75)(H,61,74)(H,62,73)(H,63,76)(H,64,78)(H,65,80)(H,66,77)(H,67,79)/t36-,38-,39+,40+,41-,42+,43+,44+,48+,49+/m1/s1
InChIKey
ZMLFFTYZQRJDMR-INYOVUOQSA-N
Compound name
3-[(3S,5R,9S,13R,19S,22R,25S,28R,31S,34S)-13-heptyl-5-hydroxy-31-[(4-hydroxyphenyl)methyl]-22-(2-hydroxypropan-2-yl)-19,28-bis(2-methylpropyl)-2,8,11,15,18,21,24,27,30,33-decaoxo-25-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

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1168.6976 314.2
[M+Na]+ 1190.6795 315.2
[M-H]- 1166.6830 301.1
[M+NH4]+ 1185.7241 308.8
[M+K]+ 1206.6535 295.1
[M+H-H2O]+ 1150.6876 280.4
[M+HCOO]- 1212.6885 308.7
[M+CH3COO]- 1226.7042 310.5
[M+Na-2H]- 1188.6650 308.0
[M]+ 1167.6898 313.9
[M]- 1167.6908 313.9
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.