CID 146684893

Nodulapeptin 881b

Structural Information

Molecular Formula
C45H67N7O9S
SMILES
CCC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(C(C)CC)C(=O)O)CCSC)CCC2=CC=C(C=C2)O)C)CCC3=CC=CC=C3
InChI
InChI=1S/C45H67N7O9S/c1-7-28(3)37-42(57)48-35(23-19-30-14-10-9-11-15-30)43(58)52(5)36(24-20-31-17-21-32(53)22-18-31)41(56)47-34(25-27-62-6)39(54)46-26-13-12-16-33(40(55)50-37)49-45(61)51-38(44(59)60)29(4)8-2/h9-11,14-15,17-18,21-22,28-29,33-38,53H,7-8,12-13,16,19-20,23-27H2,1-6H3,(H,46,54)(H,47,56)(H,48,57)(H,50,55)(H,59,60)(H2,49,51,61)
InChIKey
YNLGZOMVPIVMEJ-UHFFFAOYSA-N
Compound name
2-[[12-butan-2-yl-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulfanylethyl)-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

881.4721 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.47938 296.2
[M+Na]+ 904.46132 301.3
[M-H]- 880.46482 288.9
[M+NH4]+ 899.50592 295.0
[M+K]+ 920.43526 277.7
[M+H-H2O]+ 864.46936 265.2
[M+HCOO]- 926.47030 295.4
[M+CH3COO]- 940.48595 297.8
[M+Na-2H]- 902.44677 308.1
[M]+ 881.47155 316.6
[M]- 881.47265 316.6
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.