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

1
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

patents stripe