CID 146684825

Nodulapeptin 865

Structural Information

Molecular Formula
C44H63N7O11
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=C(C=C3)O)COC(=O)C
InChI
InChI=1S/C44H63N7O11/c1-7-27(4)37(43(59)60)50-44(61)48-32-15-11-12-24-45-38(54)34(25-62-28(5)52)47-40(56)35(23-19-30-16-20-31(53)21-17-30)51(6)42(58)33(22-18-29-13-9-8-10-14-29)46-41(57)36(26(2)3)49-39(32)55/h8-10,13-14,16-17,20-21,26-27,32-37,53H,7,11-12,15,18-19,22-25H2,1-6H3,(H,45,54)(H,46,57)(H,47,56)(H,49,55)(H,59,60)(H2,48,50,61)
InChIKey
LJMYZXGDSMLVQH-UHFFFAOYSA-N
Compound name
2-[[3-(acetyloxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(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

865.45856 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.46584 293.4
[M+Na]+ 888.44778 295.5
[M-H]- 864.45128 286.0
[M+NH4]+ 883.49238 291.0
[M+K]+ 904.42172 272.9
[M+H-H2O]+ 848.45582 261.0
[M+HCOO]- 910.45676 291.5
[M+CH3COO]- 924.47241 294.0
[M+Na-2H]- 886.43323 304.8
[M]+ 865.45801 308.6
[M]- 865.45911 308.6
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.