CID 146684903

[ser6] nodulapeptin b

Structural Information

Molecular Formula
C42H61N7O11S
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=C(C=C3)O)CO
InChI
InChI=1S/C42H61N7O11S/c1-5-26(2)35(41(57)58)48-42(59)47-30-13-9-10-23-43-36(52)33(25-50)46-39(55)34(21-17-28-14-18-29(51)19-15-28)49(3)40(56)32(20-16-27-11-7-6-8-12-27)45-38(54)31(44-37(30)53)22-24-61(4)60/h6-8,11-12,14-15,18-19,26,30-35,50-51H,5,9-10,13,16-17,20-25H2,1-4H3,(H,43,52)(H,44,53)(H,45,54)(H,46,55)(H,57,58)(H2,47,48,59)
InChIKey
HPWAFILCPDHQOK-UHFFFAOYSA-N
Compound name
2-[[3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylsulfinylethyl)-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

871.415 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.42228 288.1
[M+Na]+ 894.40422 292.1
[M-H]- 870.40772 280.6
[M+NH4]+ 889.44882 286.5
[M+K]+ 910.37816 269.8
[M+H-H2O]+ 854.41226 257.3
[M+HCOO]- 916.41320 287.0
[M+CH3COO]- 930.42885 289.6
[M+Na-2H]- 892.38967 299.3
[M]+ 871.41445 305.9
[M]- 871.41555 305.9
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.