CID 25209871

Anabaenopeptin 915

Structural Information

Molecular Formula
C48H65N7O11
SMILES
CC[C@H](C)[C@H]1C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)CCC2=CC=C(C=C2)O)C)CCC3=CC=C(C=C3)O)C(C)C)NC(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O
InChI
InChI=1S/C48H65N7O11/c1-6-29(4)41-44(61)49-26-8-7-9-36(51-48(66)52-38(47(64)65)27-32-14-22-35(58)23-15-32)42(59)53-40(28(2)3)45(62)50-37(24-16-30-10-18-33(56)19-11-30)46(63)55(5)39(43(60)54-41)25-17-31-12-20-34(57)21-13-31/h10-15,18-23,28-29,36-41,56-58H,6-9,16-17,24-27H2,1-5H3,(H,49,61)(H,50,62)(H,53,59)(H,54,60)(H,64,65)(H2,51,52,66)/t29-,36+,37-,38-,39-,40-,41-/m0/s1
InChIKey
KWDLKNNQGMAHJR-HBWVXJRASA-N
Compound name
(2S)-2-[[(3S,6S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

915.4742 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.48148 296.3
[M+Na]+ 938.46342 300.5
[M-H]- 914.46692 289.6
[M+NH4]+ 933.50802 294.8
[M+K]+ 954.43736 277.9
[M+H-H2O]+ 898.47146 263.8
[M+HCOO]- 960.47240 295.2
[M+CH3COO]- 974.48805 297.6
[M+Na-2H]- 936.44887 308.9
[M]+ 915.47365 314.5
[M]- 915.47475 314.5
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

patents stripe