CID 171990376

Noducyclamide a4

Structural Information

Molecular Formula
C58H93N11O13
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)C(C)C)CC(C)C)CC4=CC=C(C=C4)O)O)CCC(=O)N
InChI
InChI=1S/C58H93N11O13/c1-10-11-12-13-14-16-37-28-47(73)62-40(22-23-46(59)72)57(81)69-31-39(71)29-45(69)58(82)68-24-15-17-44(68)54(78)64-43(27-36-18-20-38(70)21-19-36)52(76)63-42(26-33(4)5)53(77)66-50(35(8)9)56(80)67-49(34(6)7)55(79)65-41(25-32(2)3)51(75)60-30-48(74)61-37/h18-21,32-35,37,39-45,49-50,70-71H,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,65,79)(H,66,77)(H,67,80)/t37-,39-,40+,41+,42-,43+,44+,45+,49-,50+/m1/s1
InChIKey
NWYPXVGEYZDCRN-VRSVIFPMSA-N
Compound name
3-[(3S,5R,9S,13R,19S,22R,25S,28R,31S,34S)-13-heptyl-5-hydroxy-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

1151.6954 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1152.7027 315.2
[M+Na]+ 1174.6846 315.8
[M-H]- 1150.6881 302.2
[M+NH4]+ 1169.7292 309.9
[M+K]+ 1190.6586 295.8
[M+H-H2O]+ 1134.6927 281.2
[M+HCOO]- 1196.6936 309.7
[M+CH3COO]- 1210.7093 311.5
[M+Na-2H]- 1172.6701 309.6
[M]+ 1151.6949 317.5
[M]- 1151.6959 317.5
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.