CID 146684748

Nodulapeptin 855b

Structural Information

Molecular Formula
C42H61N7O10S
SMILES
CCC(C)C(C(=O)O)NC(=O)NC1CCCCNC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC1=O)CCS(=O)C)CCC2=CC=CC=C2)C)CCC3=CC=CC=C3)CO
InChI
InChI=1S/C42H61N7O10S/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(44-37(30)52)23-25-60(4)59/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
WTOJHHZFHCUTDI-UHFFFAOYSA-N
Compound name
2-[[3-(hydroxymethyl)-7-methyl-12-(2-methylsulfinylethyl)-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

855.42004 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.42732 287.5
[M+Na]+ 878.40926 291.7
[M-H]- 854.41276 279.9
[M+NH4]+ 873.45386 286.0
[M+K]+ 894.38320 269.1
[M+H-H2O]+ 838.41730 256.3
[M+HCOO]- 900.41824 286.5
[M+CH3COO]- 914.43389 289.2
[M+Na-2H]- 876.39471 298.3
[M]+ 855.41949 306.3
[M]- 855.42059 306.3
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.