CID 132497583

Samoamide a

Structural Information

Molecular Formula
C50H70N8O8
SMILES
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N1)CC5=CC=CC=C5)CC(C)C)C(C)C)CC6=CC=CC=C6
InChI
InChI=1S/C50H70N8O8/c1-7-32(6)42-50(66)57-25-15-22-39(57)46(62)51-35(28-33-17-10-8-11-18-33)43(59)54-41(31(4)5)47(63)53-37(27-30(2)3)48(64)58-26-16-23-40(58)49(65)56-24-14-21-38(56)45(61)52-36(44(60)55-42)29-34-19-12-9-13-20-34/h8-13,17-20,30-32,35-42H,7,14-16,21-29H2,1-6H3,(H,51,62)(H,52,61)(H,53,63)(H,54,59)(H,55,60)/t32-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
InChIKey
HXZHQSBZXQKEMC-HBGYEDQKSA-N
Compound name
(1S,7S,10S,13S,19S,22S,25S,28S)-10,22-dibenzyl-13-[(2S)-butan-2-yl]-28-(2-methylpropyl)-25-propan-2-yl-3,9,12,15,21,24,27,30-octazatetracyclo[28.3.0.03,7.015,19]tritriacontane-2,8,11,14,20,23,26,29-octone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

910.5317 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.53898 284.6
[M+Na]+ 933.52092 289.7
[M-H]- 909.52442 274.3
[M+NH4]+ 928.56552 282.2
[M+K]+ 949.49486 274.1
[M+H-H2O]+ 893.52896 253.2
[M+HCOO]- 955.52990 282.7
[M+CH3COO]- 969.54555 285.3
[M+Na-2H]- 931.50637 274.6
[M]+ 910.53115 292.6
[M]- 910.53225 292.6
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.