CID 171990361

Anabaenopeptin 876

Structural Information

Molecular Formula
C46H68N8O9
SMILES
CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H]([C@@H](C)CC)C(=O)O)CCC2=CC=CC=C2)CC(=O)N)C)CCC3=CC=CC=C3)CC
InChI
InChI=1S/C46H68N8O9/c1-7-29(4)38-44(60)54(9-3)35(26-24-32-20-14-11-15-21-32)43(59)53(6)36(28-37(47)55)42(58)49-34(25-23-31-18-12-10-13-19-31)40(56)48-27-17-16-22-33(41(57)51-38)50-46(63)52-39(45(61)62)30(5)8-2/h10-15,18-21,29-30,33-36,38-39H,7-9,16-17,22-28H2,1-6H3,(H2,47,55)(H,48,56)(H,49,58)(H,51,57)(H,61,62)(H2,50,52,63)/t29-,30-,33+,34-,35-,36-,38-,39-/m0/s1
InChIKey
MEFLLURMFVGREK-KSCZHOECSA-N
Compound name
(2S,3S)-2-[[(3S,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-10-ethyl-7-methyl-2,5,8,11,14-pentaoxo-3,9-bis(2-phenylethyl)-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

876.5109 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.51818 302.8
[M+Na]+ 899.50012 305.4
[M-H]- 875.50362 295.6
[M+NH4]+ 894.54472 300.8
[M+K]+ 915.47406 282.9
[M+H-H2O]+ 859.50816 270.0
[M+HCOO]- 921.50910 301.0
[M+CH3COO]- 935.52475 303.3
[M+Na-2H]- 897.48557 316.3
[M]+ 876.51035 321.7
[M]- 876.51145 321.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.