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]+ 882.479376 296.2
[M+Na]+ 904.461318 301.3
[M-H]- 880.464824 288.9
[M+NH4]+ 899.505923 295.0
[M+K]+ 920.435258 277.7
[M+H-H2O]+ 864.469360 265.2
[M+HCOO]- 926.470301 295.4
[M+CH3COO]- 940.485951 297.8
[M+Na-2H]- 902.446766 308.1
[M]+ 881.47155142 316.6
[M]- 881.47264858 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.