CID 146683779

Nodulapeptin 839

Structural Information

Molecular Formula
C42H61N7O9S
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)CO
InChI
InChI=1S/C42H61N7O9S/c1-5-27(2)35(41(56)57)48-42(58)47-30-18-12-13-24-43-36(51)33(26-50)46-39(54)34(22-20-29-16-10-7-11-17-29)49(3)40(55)32(21-19-28-14-8-6-9-15-28)45-38(53)31(23-25-59-4)44-37(30)52/h6-11,14-17,27,30-35,50H,5,12-13,18-26H2,1-4H3,(H,43,51)(H,44,52)(H,45,53)(H,46,54)(H,56,57)(H2,47,48,58)
InChIKey
SUNCFXQAEXZGHO-UHFFFAOYSA-N
Compound name
2-[[3-(hydroxymethyl)-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

839.4252 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.43248 287.7
[M+Na]+ 862.41442 292.6
[M-H]- 838.41792 279.2
[M+NH4]+ 857.45902 286.1
[M+K]+ 878.38836 270.0
[M+H-H2O]+ 822.42246 256.7
[M+HCOO]- 884.42340 286.7
[M+CH3COO]- 898.43905 289.3
[M+Na-2H]- 860.39987 297.8
[M]+ 839.42465 305.5
[M]- 839.42575 305.5
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.