CID 146683780

Nodulapeptin 807

Structural Information

Molecular Formula
C42H61N7O9
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=CC=C3)CO
InChI
InChI=1S/C42H61N7O9/c1-6-27(4)35(41(56)57)48-42(58)46-30-19-13-14-24-43-36(51)32(25-50)45-38(53)33(23-21-29-17-11-8-12-18-29)49(5)40(55)31(22-20-28-15-9-7-10-16-28)44-39(54)34(26(2)3)47-37(30)52/h7-12,15-18,26-27,30-35,50H,6,13-14,19-25H2,1-5H3,(H,43,51)(H,44,54)(H,45,53)(H,47,52)(H,56,57)(H2,46,48,58)
InChIKey
RPTCZWVFLDVHRZ-UHFFFAOYSA-N
Compound name
2-[[3-(hydroxymethyl)-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(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

807.45306 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.46034 285.8
[M+Na]+ 830.44228 288.6
[M-H]- 806.44578 277.2
[M+NH4]+ 825.48688 283.4
[M+K]+ 846.41622 266.7
[M+H-H2O]+ 790.45032 253.3
[M+HCOO]- 852.45126 284.0
[M+CH3COO]- 866.46691 286.7
[M+Na-2H]- 828.42773 296.2
[M]+ 807.45251 300.8
[M]- 807.45361 300.8
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.