CID 146683173

Amantamide

Structural Information

Molecular Formula
C57H93N9O11
SMILES
CCCC(=O)N[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/C57H93N9O11/c1-16-23-45(67)60-47(36(7)8)56(75)63(13)43(31-35(5)6)50(69)59-40(30-34(3)4)53(72)65-28-21-26-41(65)54(73)64(14)49(37(9)10)52(71)61-48(38(11)17-2)51(70)58-33-46(68)62(12)44(32-39-24-19-18-20-25-39)55(74)66-29-22-27-42(66)57(76)77-15/h18-20,24-25,34-38,40-44,47-49H,16-17,21-23,26-33H2,1-15H3,(H,58,70)(H,59,69)(H,60,67)(H,61,71)/t38-,40-,41-,42-,43-,44+,47-,48-,49+/m0/s1
InChIKey
ZPZNPEATKLIUKY-SFHKMCQHSA-N
Compound name
methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)-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

2
References

3
Patents

1079.6995 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1080.7068 330.8
[M+Na]+ 1102.6887 326.9
[M-H]- 1078.6922 341.8
[M+NH4]+ 1097.7333 334.0
[M+K]+ 1118.6627 320.6
[M+H-H2O]+ 1062.6968 305.2
[M+HCOO]- 1124.6977 332.8
[M+CH3COO]- 1138.7134 333.7
[M+Na-2H]- 1100.6742 366.0
[M]+ 1079.6990 379.9
[M]- 1079.7000 379.9
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

patents stripe