CID 162648684

Anabaenopeptin 679

Structural Information

Molecular Formula
C35H49N7O7
SMILES
C[C@H]1C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)CCC2=CC=C(C=C2)O)C(C)C)NC(=O)N)CC3=CC=CC=C3
InChI
InChI=1S/C35H49N7O7/c1-21(2)29-33(47)38-27(18-15-23-13-16-25(43)17-14-23)34(48)42(4)22(3)30(44)39-28(20-24-10-6-5-7-11-24)31(45)37-19-9-8-12-26(32(46)41-29)40-35(36)49/h5-7,10-11,13-14,16-17,21-22,26-29,43H,8-9,12,15,18-20H2,1-4H3,(H,37,45)(H,38,47)(H,39,44)(H,41,46)(H3,36,40,49)/t22-,26+,27-,28-,29-/m0/s1
InChIKey
SWEIFQQRNGTQHC-HIGLYJDASA-N
Compound name
[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

679.3693 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.37658 265.9
[M+Na]+ 702.35852 270.2
[M-H]- 678.36202 255.1
[M+NH4]+ 697.40312 263.4
[M+K]+ 718.33246 249.3
[M+H-H2O]+ 662.36656 235.0
[M+HCOO]- 724.36750 264.6
[M+CH3COO]- 738.38315 268.5
[M+Na-2H]- 700.34397 274.0
[M]+ 679.36875 277.1
[M]- 679.36985 277.1
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.