CID 168010274

Nostocyclopeptide ncp-a2-l

Structural Information

Molecular Formula
C40H56N8O10
SMILES
CCC(C)C(C(=O)NC(CO)C(=O)N1CC(CC1C(=O)NC(CC2=CC=CC=C2)C=O)C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N
InChI
InChI=1S/C40H56N8O10/c1-4-24(3)35(47-37(55)30(14-15-33(42)52)45-34(53)19-43-36(54)29(41)18-26-10-12-28(51)13-11-26)39(57)46-31(22-50)40(58)48-20-23(2)16-32(48)38(56)44-27(21-49)17-25-8-6-5-7-9-25/h5-13,21,23-24,27,29-32,35,50-51H,4,14-20,22,41H2,1-3H3,(H2,42,52)(H,43,54)(H,44,56)(H,45,53)(H,46,57)(H,47,55)
InChIKey
FSGOVWIXUVQFFP-UHFFFAOYSA-N
Compound name
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[1-[[3-hydroxy-1-[4-methyl-2-[(1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

808.4119 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.41918 279.6
[M+Na]+ 831.40112 278.5
[M-H]- 807.40462 283.7
[M+NH4]+ 826.44572 282.1
[M+K]+ 847.37506 276.8
[M+H-H2O]+ 791.40916 255.8
[M+HCOO]- 853.41010 282.3
[M+CH3COO]- 867.42575 284.8
[M+Na-2H]- 829.38657 312.8
[M]+ 808.41135 318.0
[M]- 808.41245 318.0
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.