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]+ 877.518176 302.8
[M+Na]+ 899.500118 305.4
[M-H]- 875.503624 295.6
[M+NH4]+ 894.544723 300.8
[M+K]+ 915.474058 282.9
[M+H-H2O]+ 859.508160 270.0
[M+HCOO]- 921.509101 301.0
[M+CH3COO]- 935.524751 303.3
[M+Na-2H]- 897.485566 316.3
[M]+ 876.51035142 321.7
[M]- 876.51144858 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.