CID 146684827

Nodulapeptin 867

Structural Information

Molecular Formula
C44H65N7O9S
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)CCSC
InChI
InChI=1S/C44H65N7O9S/c1-7-28(4)37(43(58)59)50-44(60)48-32-15-11-12-25-45-38(53)33(24-26-61-6)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
WCRCHLPWAKAILY-UHFFFAOYSA-N
Compound name
2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulfanylethyl)-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

867.4564 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.46368 293.5
[M+Na]+ 890.44562 298.6
[M-H]- 866.44912 286.2
[M+NH4]+ 885.49022 292.3
[M+K]+ 906.41956 275.1
[M+H-H2O]+ 850.45366 262.5
[M+HCOO]- 912.45460 292.8
[M+CH3COO]- 926.47025 295.3
[M+Na-2H]- 888.43107 305.3
[M]+ 867.45585 313.9
[M]- 867.45695 313.9
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.