CID 168010270

Argicyclamide b

Structural Information

Molecular Formula
C52H83N11O8
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)N)CC(C)C)C(C)C
InChI
InChI=1S/C52H83N11O8/c1-11-34(10)43-49(69)60-42(33(8)9)48(68)58-38(28-31(4)5)50(70)63-27-17-22-40(63)51(71)62-26-16-21-39(62)46(66)56-36(20-15-24-54-52(53)55-25-23-30(2)3)44(64)59-41(32(6)7)47(67)57-37(45(65)61-43)29-35-18-13-12-14-19-35/h12-14,18-19,23,31-34,36-43H,11,15-17,20-22,24-29H2,1-10H3,(H,56,66)(H,57,67)(H,58,68)(H,59,64)(H,60,69)(H,61,65)(H3,53,54,55)/t34-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
InChIKey
FGNFJKZJHUJNGP-BVJLKCAWSA-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-methylbut-2-enyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

989.64264 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 990.64992 312.2
[M+Na]+ 1012.6319 313.5
[M-H]- 988.63536 301.4
[M+NH4]+ 1007.6765 308.6
[M+K]+ 1028.6058 296.6
[M+H-H2O]+ 972.63990 278.9
[M+HCOO]- 1034.6408 308.4
[M+CH3COO]- 1048.6565 310.3
[M+Na-2H]- 1010.6173 312.8
[M]+ 989.64209 324.2
[M]- 989.64319 324.2
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.