CID 146684892

Nodulapeptin 883b

Structural Information

Molecular Formula
C47H61N7O10
SMILES
CC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)COC(=O)C)CCC3=CC=CC=C3)C)CCC4=CC=CC=C4
InChI
InChI=1S/C47H61N7O10/c1-30(2)40-44(59)49-36(25-23-32-16-8-5-9-17-32)45(60)54(4)39(26-24-33-18-10-6-11-19-33)43(58)50-38(29-64-31(3)55)41(56)48-27-15-14-22-35(42(57)53-40)51-47(63)52-37(46(61)62)28-34-20-12-7-13-21-34/h5-13,16-21,30,35-40H,14-15,22-29H2,1-4H3,(H,48,56)(H,49,59)(H,50,58)(H,53,57)(H,61,62)(H2,51,52,63)
InChIKey
BTMJOARYLYFBPG-UHFFFAOYSA-N
Compound name
2-[[3-(acetyloxymethyl)-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

883.448 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.45528 293.7
[M+Na]+ 906.43722 297.5
[M-H]- 882.44072 286.6
[M+NH4]+ 901.48182 292.0
[M+K]+ 922.41116 274.4
[M+H-H2O]+ 866.44526 260.1
[M+HCOO]- 928.44620 292.4
[M+CH3COO]- 942.46185 294.9
[M+Na-2H]- 904.42267 304.2
[M]+ 883.44745 312.4
[M]- 883.44855 312.4
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.