CID 146684895

Nodulapeptin 883a

Structural Information

Molecular Formula
C44H65N7O8S2
SMILES
CCC(C)C(C(=O)O)NC(=O)NC1CCCCNC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC1=O)CCSC)CCC2=CC=CC=C2)C)CCC3=CC=CC=C3)CCSC
InChI
InChI=1S/C44H65N7O8S2/c1-6-29(2)37(43(57)58)50-44(59)49-32-19-13-14-26-45-38(52)33(24-27-60-4)47-41(55)36(23-21-31-17-11-8-12-18-31)51(3)42(56)35(22-20-30-15-9-7-10-16-30)48-40(54)34(25-28-61-5)46-39(32)53/h7-12,15-18,29,32-37H,6,13-14,19-28H2,1-5H3,(H,45,52)(H,46,53)(H,47,55)(H,48,54)(H,57,58)(H2,49,50,59)
InChIKey
XVMDQBMZIUJUKI-UHFFFAOYSA-N
Compound name
3-methyl-2-[[7-methyl-3,12-bis(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

883.4336 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.44088 292.4
[M+Na]+ 906.42282 299.7
[M-H]- 882.42632 285.3
[M+NH4]+ 901.46742 292.2
[M+K]+ 922.39676 275.7
[M+H-H2O]+ 866.43086 263.1
[M+HCOO]- 928.43180 292.6
[M+CH3COO]- 942.44745 298.1
[M+Na-2H]- 904.40827 303.6
[M]+ 883.43305 316.1
[M]- 883.43415 316.1
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.