CID 168010234

Argicyclamide c

Structural Information

Molecular Formula
C47H75N11O8
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)CCCN=C(N)N)CC(C)C)C(C)C
InChI
InChI=1S/C47H75N11O8/c1-9-29(8)38-44(64)55-37(28(6)7)43(63)53-33(24-26(2)3)45(65)58-23-15-20-35(58)46(66)57-22-14-19-34(57)41(61)51-31(18-13-21-50-47(48)49)39(59)54-36(27(4)5)42(62)52-32(40(60)56-38)25-30-16-11-10-12-17-30/h10-12,16-17,26-29,31-38H,9,13-15,18-25H2,1-8H3,(H,51,61)(H,52,62)(H,53,63)(H,54,59)(H,55,64)(H,56,60)(H4,48,49,50)/t29-,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKey
AMEGMYQPFZPGCJ-PZZKTYJJSA-N
Compound name
2-[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]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

921.58 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.58728 299.7
[M+Na]+ 944.56922 301.0
[M-H]- 920.57272 287.8
[M+NH4]+ 939.61382 295.9
[M+K]+ 960.54316 285.5
[M+H-H2O]+ 904.57726 266.9
[M+HCOO]- 966.57820 295.9
[M+CH3COO]- 980.59385 298.1
[M+Na-2H]- 942.55467 299.0
[M]+ 921.57945 309.8
[M]- 921.58055 309.8
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.