CID 168010376

Argicyclamide a

Structural Information

Molecular Formula
C57H91N11O8
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC4=CC=CC=C4)C(C)C)CCCNC(=NCC=C(C)C)NCC=C(C)C)CC(C)C)C(C)C
InChI
InChI=1S/C57H91N11O8/c1-13-39(12)48-54(74)65-47(38(10)11)53(73)63-43(32-36(6)7)55(75)68-31-19-24-45(68)56(76)67-30-18-23-44(67)51(71)61-41(22-17-27-58-57(59-28-25-34(2)3)60-29-26-35(4)5)49(69)64-46(37(8)9)52(72)62-42(50(70)66-48)33-40-20-15-14-16-21-40/h14-16,20-21,25-26,36-39,41-48H,13,17-19,22-24,27-33H2,1-12H3,(H,61,71)(H,62,72)(H,63,73)(H,64,69)(H,65,74)(H,66,70)(H2,58,59,60)/t39-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
InChIKey
VDUSVHGJGCEEDO-XCLFSWKQSA-N
Compound name
1-[3-[(3S,9S,12S,15S,18S,21S,24S,27S)-18-benzyl-15-[(2S)-butan-2-yl]-9-(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-12,21-di(propan-2-yl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-24-yl]propyl]-2,3-bis(3-methylbut-2-enyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1057.7052 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1058.7125 324.4
[M+Na]+ 1080.6944 325.5
[M-H]- 1056.6979 314.7
[M+NH4]+ 1075.7390 320.9
[M+K]+ 1096.6684 307.5
[M+H-H2O]+ 1040.7025 290.6
[M+HCOO]- 1102.7034 320.4
[M+CH3COO]- 1116.7191 322.0
[M+Na-2H]- 1078.6799 326.2
[M]+ 1057.7047 338.1
[M]- 1057.7057 338.1
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.