CID 146684823

Nodulapeptin 883c

Structural Information

Molecular Formula
C44H65N7O10S
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)CCS(=O)C
InChI
InChI=1S/C44H65N7O10S/c1-7-28(4)37(43(58)59)50-44(60)48-32-15-11-12-25-45-38(53)33(24-26-62(6)61)46-40(55)35(23-19-30-16-20-31(52)21-17-30)51(5)42(57)34(22-18-29-13-9-8-10-14-29)47-41(56)36(27(2)3)49-39(32)54/h8-10,13-14,16-17,20-21,27-28,32-37,52H,7,11-12,15,18-19,22-26H2,1-6H3,(H,45,53)(H,46,55)(H,47,56)(H,49,54)(H,58,59)(H2,48,50,60)
InChIKey
FBPFAZSIWHALOO-UHFFFAOYSA-N
Compound name
2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulfinylethyl)-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

883.45135 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.45863 293.4
[M+Na]+ 906.44057 297.8
[M-H]- 882.44407 286.9
[M+NH4]+ 901.48517 292.2
[M+K]+ 922.41451 274.2
[M+H-H2O]+ 866.44861 262.2
[M+HCOO]- 928.44955 292.6
[M+CH3COO]- 942.46520 295.1
[M+Na-2H]- 904.42602 305.8
[M]+ 883.45080 314.7
[M]- 883.45190 314.7
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.