CID 146684914

Anabaenopeptin sa7

Structural Information

Molecular Formula
C44H64N8O9
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)CC2=CC=CC=C2)CC(=O)N)C)CCCC3=CC=CC=C3
InChI
InChI=1S/C44H64N8O9/c1-6-27(3)36-41(57)47-32(23-16-21-29-17-10-8-11-18-29)42(58)52(5)34(26-35(45)53)40(56)48-33(25-30-19-12-9-13-20-30)38(54)46-24-15-14-22-31(39(55)50-36)49-44(61)51-37(43(59)60)28(4)7-2/h8-13,17-20,27-28,31-34,36-37H,6-7,14-16,21-26H2,1-5H3,(H2,45,53)(H,46,54)(H,47,57)(H,48,56)(H,50,55)(H,59,60)(H2,49,51,61)/t27-,28+,31+,32-,33-,34-,36+,37-/m0/s1
InChIKey
XFZXMMBSPZFCNM-CQRCMTKCSA-N
Compound name
(2S,3R)-2-[[(3S,6S,9S,12R,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2S)-butan-2-yl]-7-methyl-2,5,8,11,14-pentaoxo-9-(3-phenylpropyl)-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

848.4796 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.48688 294.7
[M+Na]+ 871.46882 296.8
[M-H]- 847.47232 287.0
[M+NH4]+ 866.51342 292.5
[M+K]+ 887.44276 275.7
[M+H-H2O]+ 831.47686 261.6
[M+HCOO]- 893.47780 292.8
[M+CH3COO]- 907.49345 295.3
[M+Na-2H]- 869.45427 307.7
[M]+ 848.47905 312.8
[M]- 848.48015 312.8
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.