CID 146684863

Anacyclamide a8p

Structural Information

Molecular Formula
C49H64N14O9
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC4=CN=CN4)CC5=CN(C6=CC=CC=C65)CC=C(C)C)CCC(=O)N)CC7=CN=CN7)C
InChI
InChI=1S/C49H64N14O9/c1-27(2)15-18-61-24-30(33-9-5-6-10-38(33)61)19-35-44(67)58-36(20-31-22-51-25-53-31)43(66)55-28(3)42(65)56-29(4)48(71)62-16-7-11-39(62)46(69)60-37(21-32-23-52-26-54-32)45(68)57-34(13-14-41(50)64)49(72)63-17-8-12-40(63)47(70)59-35/h5-6,9-10,15,22-26,28-29,34-37,39-40H,7-8,11-14,16-21H2,1-4H3,(H2,50,64)(H,51,53)(H,52,54)(H,55,66)(H,56,65)(H,57,68)(H,58,67)(H,59,70)(H,60,69)/t28-,29-,34-,35-,36-,37-,39-,40-/m0/s1
InChIKey
OJHRPVYUQLSYHW-OQIFCOLESA-N
Compound name
3-[(3S,6S,9S,15S,18S,21S,24S,27S)-6,21-bis(1H-imidazol-5-ylmethyl)-15,18-dimethyl-24-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-2,5,8,14,17,20,23,26-octaoxo-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontan-3-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

992.49805 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.50533 262.1
[M+Na]+ 1015.4873 268.1
[M-H]- 991.49077 247.8
[M+NH4]+ 1010.5319 259.1
[M+K]+ 1031.4612 256.8
[M+H-H2O]+ 975.49531 233.1
[M+HCOO]- 1037.4963 259.8
[M+CH3COO]- 1051.5119 262.4
[M+Na-2H]- 1013.4727 240.1
[M]+ 992.49750 269.9
[M]- 992.49860 269.9
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.