CID 11967081

Wainunuamide

Structural Information

Molecular Formula
C38H51N9O7
SMILES
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)NCC(=O)N1)CC5=CN=CN5)CC6=CC=CC=C6
InChI
InChI=1S/C38H51N9O7/c1-23(2)17-26-33(49)43-27(18-24-9-4-3-5-10-24)36(52)45-14-7-12-30(45)35(51)44-28(19-25-20-39-22-41-25)37(53)47-16-8-13-31(47)38(54)46-15-6-11-29(46)34(50)40-21-32(48)42-26/h3-5,9-10,20,22-23,26-31H,6-8,11-19,21H2,1-2H3,(H,39,41)(H,40,50)(H,42,48)(H,43,49)(H,44,51)/t26-,27-,28-,29-,30-,31-/m0/s1
InChIKey
FPXIHDRBZNLDSM-HPMAGDRPSA-N
Compound name
(3S,9S,12S,18S,21S,27S)-18-benzyl-9-(1H-imidazol-5-ylmethyl)-21-(2-methylpropyl)-1,7,10,16,19,22,25-heptazatetracyclo[25.3.0.03,7.012,16]triacontane-2,8,11,17,20,23,26-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

745.3912 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.39848 253.2
[M+Na]+ 768.38042 257.7
[M-H]- 744.38392 239.8
[M+NH4]+ 763.42502 249.8
[M+K]+ 784.35436 248.0
[M+H-H2O]+ 728.38846 223.9
[M+HCOO]- 790.38940 251.0
[M+CH3COO]- 804.40505 254.2
[M+Na-2H]- 766.36587 234.0
[M]+ 745.39065 252.9
[M]- 745.39175 252.9
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.