CID 146684902

Nodulapeptin 823

Structural Information

Molecular Formula
C42H61N7O10
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)CO
InChI
InChI=1S/C42H61N7O10/c1-6-26(4)35(41(57)58)48-42(59)46-30-14-10-11-23-43-36(52)32(24-50)45-38(54)33(22-18-28-15-19-29(51)20-16-28)49(5)40(56)31(21-17-27-12-8-7-9-13-27)44-39(55)34(25(2)3)47-37(30)53/h7-9,12-13,15-16,19-20,25-26,30-35,50-51H,6,10-11,14,17-18,21-24H2,1-5H3,(H,43,52)(H,44,55)(H,45,54)(H,47,53)(H,57,58)(H2,46,48,59)
InChIKey
UOBGMYUXNSKBFF-UHFFFAOYSA-N
Compound name
2-[[3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-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

823.448 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.45528 286.1
[M+Na]+ 846.43722 288.6
[M-H]- 822.44072 277.6
[M+NH4]+ 841.48182 283.6
[M+K]+ 862.41116 267.1
[M+H-H2O]+ 806.44526 254.0
[M+HCOO]- 868.44620 284.2
[M+CH3COO]- 882.46185 287.0
[M+Na-2H]- 844.42267 296.9
[M]+ 823.44745 300.1
[M]- 823.44855 300.1
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.