CID 168010342

Amantamide b

Structural Information

Molecular Formula
C58H95N9O11
SMILES
CCCC(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](CC2=CC=CC=C2)C(=O)N3CCC[C@H]3C(=O)OC
InChI
InChI=1S/C58H95N9O11/c1-17-24-46(68)64(14)50(38(9)10)57(76)63(13)44(32-36(5)6)51(70)60-41(31-35(3)4)54(73)66-29-22-27-42(66)55(74)65(15)49(37(7)8)53(72)61-48(39(11)18-2)52(71)59-34-47(69)62(12)45(33-40-25-20-19-21-26-40)56(75)67-30-23-28-43(67)58(77)78-16/h19-21,25-26,35-39,41-45,48-50H,17-18,22-24,27-34H2,1-16H3,(H,59,71)(H,60,70)(H,61,72)/t39-,41-,42-,43-,44-,45+,48-,49+,50-/m0/s1
InChIKey
POGQLZLHMNTNMI-QWJXWMLISA-N
Compound name
methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1093.7151 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1094.7224 333.2
[M+Na]+ 1116.7043 329.4
[M-H]- 1092.7078 344.9
[M+NH4]+ 1111.7489 336.7
[M+K]+ 1132.6783 322.3
[M+H-H2O]+ 1076.7124 307.8
[M+HCOO]- 1138.7133 335.4
[M+CH3COO]- 1152.7290 336.3
[M+Na-2H]- 1114.6898 369.0
[M]+ 1093.7146 384.1
[M]- 1093.7156 384.1
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.