CID 146684826

[met6] nodulapeptin c

Structural Information

Molecular Formula
C44H65N7O9S2
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=C(C=C3)O)CCSC
InChI
InChI=1S/C44H65N7O9S2/c1-6-28(2)37(43(58)59)50-44(60)49-32-14-10-11-25-45-38(53)33(23-26-61-4)47-41(56)36(22-18-30-15-19-31(52)20-16-30)51(3)42(57)35(21-17-29-12-8-7-9-13-29)48-40(55)34(24-27-62-5)46-39(32)54/h7-9,12-13,15-16,19-20,28,32-37,52H,6,10-11,14,17-18,21-27H2,1-5H3,(H,45,53)(H,46,54)(H,47,56)(H,48,55)(H,58,59)(H2,49,50,60)
InChIKey
UVYPXLQJIYVPPA-UHFFFAOYSA-N
Compound name
2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3,12-bis(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-9-(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

899.4285 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.43578 293.2
[M+Na]+ 922.41772 300.2
[M-H]- 898.42122 286.1
[M+NH4]+ 917.46232 292.9
[M+K]+ 938.39166 276.5
[M+H-H2O]+ 882.42576 264.2
[M+HCOO]- 944.42670 293.3
[M+CH3COO]- 958.44235 295.7
[M+Na-2H]- 920.40317 304.7
[M]+ 899.42795 316.0
[M]- 899.42905 316.0
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.