CID 146683781

Nodulapeptin 821

Structural Information

Molecular Formula
C43H63N7O9
SMILES
CCC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(C(C)CC)C(=O)O)CO)CCC2=CC=CC=C2)C)CCC3=CC=CC=C3
InChI
InChI=1S/C43H63N7O9/c1-6-27(3)35-40(55)45-32(23-21-29-16-10-8-11-17-29)41(56)50(5)34(24-22-30-18-12-9-13-19-30)39(54)46-33(26-51)37(52)44-25-15-14-20-31(38(53)48-35)47-43(59)49-36(42(57)58)28(4)7-2/h8-13,16-19,27-28,31-36,51H,6-7,14-15,20-26H2,1-5H3,(H,44,52)(H,45,55)(H,46,54)(H,48,53)(H,57,58)(H2,47,49,59)
InChIKey
BDLKFDOXKGTMAT-UHFFFAOYSA-N
Compound name
2-[[12-butan-2-yl-3-(hydroxymethyl)-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-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

821.46875 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.47603 288.5
[M+Na]+ 844.45797 291.3
[M-H]- 820.46147 280.0
[M+NH4]+ 839.50257 286.1
[M+K]+ 860.43191 269.3
[M+H-H2O]+ 804.46601 255.9
[M+HCOO]- 866.46695 286.7
[M+CH3COO]- 880.48260 289.3
[M+Na-2H]- 842.44342 299.0
[M]+ 821.46820 303.6
[M]- 821.46930 303.6
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.