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

3
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

patents stripe