CID 146683776

Nodulapeptin 885

Structural Information

Molecular Formula
C47H63N7O8S
SMILES
CC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)CCSC)CCC3=CC=CC=C3)C)CCC4=CC=CC=C4
InChI
InChI=1S/C47H63N7O8S/c1-31(2)40-44(58)50-37(25-23-32-16-8-5-9-17-32)45(59)54(3)39(26-24-33-18-10-6-11-19-33)43(57)49-36(27-29-63-4)41(55)48-28-15-14-22-35(42(56)53-40)51-47(62)52-38(46(60)61)30-34-20-12-7-13-21-34/h5-13,16-21,31,35-40H,14-15,22-30H2,1-4H3,(H,48,55)(H,49,57)(H,50,58)(H,53,56)(H,60,61)(H2,51,52,62)
InChIKey
VACYSUXYVYRUHZ-UHFFFAOYSA-N
Compound name
2-[[7-methyl-3-(2-methylsulfanylethyl)-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-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

885.44586 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.45314 294.6
[M+Na]+ 908.43508 301.3
[M-H]- 884.43858 287.7
[M+NH4]+ 903.47968 294.1
[M+K]+ 924.40902 277.4
[M+H-H2O]+ 868.44312 262.5
[M+HCOO]- 930.44406 294.5
[M+CH3COO]- 944.45971 296.9
[M+Na-2H]- 906.42053 305.4
[M]+ 885.44531 318.2
[M]- 885.44641 318.2
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.