CID 146683656

Nostamide b

Structural Information

Molecular Formula
C43H63N7O8
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)CCC2=CC=CC=C2)C)C)CCC3=CC=CC=C3
InChI
InChI=1S/C43H63N7O8/c1-7-27(3)35-40(54)46-34(25-23-31-19-13-10-14-20-31)41(55)50(6)29(5)37(51)45-33(24-22-30-17-11-9-12-18-30)38(52)44-26-16-15-21-32(39(53)48-35)47-43(58)49-36(42(56)57)28(4)8-2/h9-14,17-20,27-29,32-36H,7-8,15-16,21-26H2,1-6H3,(H,44,52)(H,45,51)(H,46,54)(H,48,53)(H,56,57)(H2,47,49,58)
InChIKey
WHFXVNGDVHVYFT-UHFFFAOYSA-N
Compound name
2-[[12-butan-2-yl-6,7-dimethyl-2,5,8,11,14-pentaoxo-3,9-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

805.4738 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.48108 289.0
[M+Na]+ 828.46302 292.4
[M-H]- 804.46652 280.7
[M+NH4]+ 823.50762 286.9
[M+K]+ 844.43696 269.7
[M+H-H2O]+ 788.47106 256.5
[M+HCOO]- 850.47200 287.5
[M+CH3COO]- 864.48765 292.3
[M+Na-2H]- 826.44847 299.5
[M]+ 805.47325 305.4
[M]- 805.47435 305.4
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.