CID 146684912

Anabaenopeptin sa5

Structural Information

Molecular Formula
C43H62N8O9
SMILES
CC[C@@H](C)[C@@H](C(=O)O)NC(=O)N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)CCCC2=CC=CC=C2)C)CC(=O)N)CC3=CC=CC=C3
InChI
InChI=1S/C43H62N8O9/c1-6-27(4)36(42(58)59)50-43(60)48-30-21-13-14-23-45-37(53)32(24-29-18-11-8-12-19-29)47-39(55)33(25-34(44)52)51(5)41(57)31(22-15-20-28-16-9-7-10-17-28)46-40(56)35(26(2)3)49-38(30)54/h7-12,16-19,26-27,30-33,35-36H,6,13-15,20-25H2,1-5H3,(H2,44,52)(H,45,53)(H,46,56)(H,47,55)(H,49,54)(H,58,59)(H2,48,50,60)/t27-,30-,31+,32+,33+,35+,36+/m1/s1
InChIKey
KVYLYUVJJLXIHV-VHLFBZMTSA-N
Compound name
(2S,3R)-2-[[(3S,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-7-methyl-2,5,8,11,14-pentaoxo-9-(3-phenylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

834.464 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.47128 292.0
[M+Na]+ 857.45322 294.1
[M-H]- 833.45672 284.3
[M+NH4]+ 852.49782 289.8
[M+K]+ 873.42716 273.1
[M+H-H2O]+ 817.46126 259.0
[M+HCOO]- 879.46220 290.2
[M+CH3COO]- 893.47785 292.7
[M+Na-2H]- 855.43867 304.9
[M]+ 834.46345 310.1
[M]- 834.46455 310.1
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.