CID 146684896

Nodulapeptin 881a

Structural Information

Molecular Formula
C44H63N7O10S
SMILES
CCC(C)C(C(=O)O)NC(=O)NC1CCCCNC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC1=O)CCSC)CCC2=CC=CC=C2)C)CCC3=CC=CC=C3)COC(=O)C
InChI
InChI=1S/C44H63N7O10S/c1-6-28(2)37(43(58)59)50-44(60)49-32-19-13-14-25-45-38(53)35(27-61-29(3)52)48-41(56)36(23-21-31-17-11-8-12-18-31)51(4)42(57)34(22-20-30-15-9-7-10-16-30)47-40(55)33(24-26-62-5)46-39(32)54/h7-12,15-18,28,32-37H,6,13-14,19-27H2,1-5H3,(H,45,53)(H,46,54)(H,47,55)(H,48,56)(H,58,59)(H2,49,50,60)
InChIKey
COYVFWSNQRUPIO-UHFFFAOYSA-N
Compound name
2-[[3-(acetyloxymethyl)-7-methyl-12-(2-methylsulfanylethyl)-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

881.4357 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.44298 293.9
[M+Na]+ 904.42492 298.3
[M-H]- 880.42842 286.5
[M+NH4]+ 899.46952 292.4
[M+K]+ 920.39886 274.7
[M+H-H2O]+ 864.43296 262.7
[M+HCOO]- 926.43390 292.9
[M+CH3COO]- 940.44955 295.4
[M+Na-2H]- 902.41037 304.7
[M]+ 881.43515 313.0
[M]- 881.43625 313.0
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.