CID 168010394

Nostocyclopeptide ncp-a1-l

Structural Information

Molecular Formula
C37H58N8O10
SMILES
CCC(C)C(C(=O)NC(CO)C(=O)N1CCC(C1C(=O)NC(CC(C)C)C=O)C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C37H58N8O10/c1-6-21(4)31(35(53)43-28(19-47)37(55)45-14-13-22(5)32(45)36(54)41-24(18-46)15-20(2)3)44-34(52)27(11-12-29(39)49)42-30(50)17-40-33(51)26(38)16-23-7-9-25(48)10-8-23/h7-10,18,20-22,24,26-28,31-32,47-48H,6,11-17,19,38H2,1-5H3,(H2,39,49)(H,40,51)(H,41,54)(H,42,50)(H,43,53)(H,44,52)
InChIKey
XKLDOLLFURDFQY-UHFFFAOYSA-N
Compound name
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[1-[[3-hydroxy-1-[3-methyl-2-[(4-methyl-1-oxopentan-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

774.4276 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.43488 274.5
[M+Na]+ 797.41682 272.0
[M-H]- 773.42032 278.3
[M+NH4]+ 792.46142 276.5
[M+K]+ 813.39076 270.7
[M+H-H2O]+ 757.42486 252.0
[M+HCOO]- 819.42580 276.8
[M+CH3COO]- 833.44145 310.9
[M+Na-2H]- 795.40227 308.3
[M]+ 774.42705 310.6
[M]- 774.42815 310.6
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.