CID 171990261

Anabaenopeptin 869

Structural Information

Molecular Formula
C47H63N7O9
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](CCC2=CC=C(C=C2)O)C(=O)O)CCC3=CC=CC=C3)C)C)CCC4=CC=CC=C4
InChI
InChI=1S/C47H63N7O9/c1-5-30(2)40-44(59)50-38(27-22-33-16-10-7-11-17-33)45(60)54(4)31(3)41(56)49-37(26-21-32-14-8-6-9-15-32)42(57)48-29-13-12-18-36(43(58)53-40)51-47(63)52-39(46(61)62)28-23-34-19-24-35(55)25-20-34/h6-11,14-17,19-20,24-25,30-31,36-40,55H,5,12-13,18,21-23,26-29H2,1-4H3,(H,48,57)(H,49,56)(H,50,59)(H,53,58)(H,61,62)(H2,51,52,63)/t30-,31-,36+,37-,38-,39-,40-/m0/s1
InChIKey
CRPRXABFCGAIFF-GHCRIKGXSA-N
Compound name
(2S)-2-[[(3S,6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-3,9-bis(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-4-(4-hydroxyphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

869.46875 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.47603 292.3
[M+Na]+ 892.45797 297.0
[M-H]- 868.46147 284.6
[M+NH4]+ 887.50257 290.7
[M+K]+ 908.43191 274.3
[M+H-H2O]+ 852.46601 259.3
[M+HCOO]- 914.46695 291.2
[M+CH3COO]- 928.48260 293.8
[M+Na-2H]- 890.44342 303.1
[M]+ 869.46820 310.4
[M]- 869.46930 310.4
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.