CID 146684869

Anacyclamide c8

Structural Information

Molecular Formula
C51H71N11O10
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)C(C)C)CC3=CC=CC=C3)CC(C)C)CC4=CC=C(C=C4)O)CC5=CN=CN5)CCC(=O)N
InChI
InChI=1S/C51H71N11O10/c1-7-30(6)43-50(71)55-35(19-20-41(52)64)44(65)58-38(25-33-26-53-27-54-33)47(68)57-37(23-32-15-17-34(63)18-16-32)46(67)56-36(22-28(2)3)45(66)59-39(24-31-12-9-8-10-13-31)51(72)62-21-11-14-40(62)48(69)60-42(29(4)5)49(70)61-43/h8-10,12-13,15-18,26-30,35-40,42-43,63H,7,11,14,19-25H2,1-6H3,(H2,52,64)(H,53,54)(H,55,71)(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,69)(H,61,70)/t30-,35-,36-,37-,38-,39-,40-,42-,43-/m0/s1
InChIKey
FQIGKVHTFVHDQG-NXJJEAEESA-N
Compound name
3-[(3S,6S,9S,12S,15S,18S,21S,24S)-3-benzyl-18-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-12-(1H-imidazol-5-ylmethyl)-6-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-15-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

997.5385 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 998.54578 287.7
[M+Na]+ 1020.5277 291.5
[M-H]- 996.53122 274.9
[M+NH4]+ 1015.5723 284.0
[M+K]+ 1036.5017 271.7
[M+H-H2O]+ 980.53576 254.3
[M+HCOO]- 1042.5367 284.4
[M+CH3COO]- 1056.5524 286.8
[M+Na-2H]- 1018.5132 280.5
[M]+ 997.53795 297.9
[M]- 997.53905 297.9
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.