CID 168010272

Pseudanabaena galeata peptide 709

Structural Information

Molecular Formula
C31H51N9O9S
SMILES
CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NC(CCS(=O)C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CO)N
InChI
InChI=1S/C31H51N9O9S/c1-18(2)14-23(39-26(43)20(32)17-41)29(46)40-24(15-19-8-5-4-6-9-19)27(44)36-16-25(42)37-21(11-13-50(3)49)28(45)38-22(30(47)48)10-7-12-35-31(33)34/h4-6,8-9,18,20-24,41H,7,10-17,32H2,1-3H3,(H,36,44)(H,37,42)(H,38,45)(H,39,43)(H,40,46)(H,47,48)(H4,33,34,35)
InChIKey
FMRVXNNVRNEJEG-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylsulfinylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

725.353 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.36028 265.8
[M+Na]+ 748.34222 264.2
[M-H]- 724.34572 269.9
[M+NH4]+ 743.38682 268.8
[M+K]+ 764.31616 262.5
[M+H-H2O]+ 708.35026 245.4
[M+HCOO]- 770.35120 269.2
[M+CH3COO]- 784.36685 303.3
[M+Na-2H]- 746.32767 306.3
[M]+ 725.35245 309.3
[M]- 725.35355 309.3
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.