CID 146683777

Nodulapeptin 863

Structural Information

Molecular Formula
C45H65N7O10
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)COC(=O)C)CCC2=CC=CC=C2)C)CCC3=CC=CC=C3
InChI
InChI=1S/C45H65N7O10/c1-7-28(3)37-42(57)47-34(24-22-31-17-11-9-12-18-31)43(58)52(6)36(25-23-32-19-13-10-14-20-32)41(56)48-35(27-62-30(5)53)39(54)46-26-16-15-21-33(40(55)50-37)49-45(61)51-38(44(59)60)29(4)8-2/h9-14,17-20,28-29,33-38H,7-8,15-16,21-27H2,1-6H3,(H,46,54)(H,47,57)(H,48,56)(H,50,55)(H,59,60)(H2,49,51,61)
InChIKey
JWTLSWXNBWLNPD-UHFFFAOYSA-N
Compound name
2-[[3-(acetyloxymethyl)-12-butan-2-yl-7-methyl-2,5,8,11,14-pentaoxo-6,9-bis(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

863.4793 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.48658 295.8
[M+Na]+ 886.46852 298.1
[M-H]- 862.47202 288.3
[M+NH4]+ 881.51312 293.4
[M+K]+ 902.44246 275.0
[M+H-H2O]+ 846.47656 262.9
[M+HCOO]- 908.47750 293.9
[M+CH3COO]- 922.49315 296.3
[M+Na-2H]- 884.45397 306.8
[M]+ 863.47875 312.0
[M]- 863.47985 312.0
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.