CID 146684862

Anacyclamide a7

Structural Information

Molecular Formula
C45H65N13O10
SMILES
CC(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)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CC=CC=C3)CCCN=C(N)N)CCC(=O)O)CCCN=C(N)N)CC4=CC=C(C=C4)O
InChI
InChI=1S/C45H65N13O10/c1-25(2)36-42(67)56-33(24-27-14-16-28(59)17-15-27)43(68)58-22-8-13-34(58)41(66)54-30(12-7-21-51-45(48)49)37(62)53-31(18-19-35(60)61)39(64)52-29(11-6-20-50-44(46)47)38(63)55-32(40(65)57-36)23-26-9-4-3-5-10-26/h3-5,9-10,14-17,25,29-34,36,59H,6-8,11-13,18-24H2,1-2H3,(H,52,64)(H,53,62)(H,54,66)(H,55,63)(H,56,67)(H,57,65)(H,60,61)(H4,46,47,50)(H4,48,49,51)/t29-,30-,31-,32-,33-,34-,36-/m0/s1
InChIKey
FOHPTXTVCQDQBY-FKNKHIKMSA-N
Compound name
3-[(3S,6S,9S,12S,15S,18S,21S)-9-benzyl-12,18-bis[3-(diaminomethylideneamino)propyl]-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

947.49774 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.50502 295.2
[M+Na]+ 970.48696 295.1
[M-H]- 946.49046 283.5
[M+NH4]+ 965.53156 291.3
[M+K]+ 986.46090 282.5
[M+H-H2O]+ 930.49500 262.4
[M+HCOO]- 992.49594 291.3
[M+CH3COO]- 1006.5116 293.5
[M+Na-2H]- 968.47241 305.3
[M]+ 947.49719 307.0
[M]- 947.49829 307.0
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.