CID 146683778

Nodulapeptin 849

Structural Information

Molecular Formula
C44H63N7O10
SMILES
CCC(C)C(C(=O)O)NC(=O)NC1CCCCNC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC1=O)C(C)C)CCC2=CC=CC=C2)C)CCC3=CC=CC=C3)COC(=O)C
InChI
InChI=1S/C44H63N7O10/c1-7-28(4)37(43(58)59)50-44(60)48-32-20-14-15-25-45-38(53)34(26-61-29(5)52)47-40(55)35(24-22-31-18-12-9-13-19-31)51(6)42(57)33(23-21-30-16-10-8-11-17-30)46-41(56)36(27(2)3)49-39(32)54/h8-13,16-19,27-28,32-37H,7,14-15,20-26H2,1-6H3,(H,45,53)(H,46,56)(H,47,55)(H,49,54)(H,58,59)(H2,48,50,60)
InChIKey
NCWPSTXGSLXTDR-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-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

849.4636 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.47088 293.1
[M+Na]+ 872.45282 295.4
[M-H]- 848.45632 285.6
[M+NH4]+ 867.49742 290.7
[M+K]+ 888.42676 272.5
[M+H-H2O]+ 832.46086 260.3
[M+HCOO]- 894.46180 291.2
[M+CH3COO]- 908.47745 293.8
[M+Na-2H]- 870.43827 304.0
[M]+ 849.46305 309.3
[M]- 849.46415 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.