CID 146683782

Nodulapeptin 851

Structural Information

Molecular Formula
C44H65N7O8S
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)CCSC
InChI
InChI=1S/C44H65N7O8S/c1-7-29(4)37(43(57)58)50-44(59)48-32-20-14-15-26-45-38(52)33(25-27-60-6)46-40(54)35(24-22-31-18-12-9-13-19-31)51(5)42(56)34(23-21-30-16-10-8-11-17-30)47-41(55)36(28(2)3)49-39(32)53/h8-13,16-19,28-29,32-37H,7,14-15,20-27H2,1-6H3,(H,45,52)(H,46,54)(H,47,55)(H,49,53)(H,57,58)(H2,48,50,59)
InChIKey
HZXYJCCVMAKAEX-UHFFFAOYSA-N
Compound name
3-methyl-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]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

851.46155 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.46883 292.9
[M+Na]+ 874.45077 298.3
[M-H]- 850.45427 285.6
[M+NH4]+ 869.49537 291.9
[M+K]+ 890.42471 274.5
[M+H-H2O]+ 834.45881 261.6
[M+HCOO]- 896.45975 292.3
[M+CH3COO]- 910.47540 297.3
[M+Na-2H]- 872.43622 304.3
[M]+ 851.46100 314.2
[M]- 851.46210 314.2
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.