CID 10653516

Apramide a

Structural Information

Molecular Formula
C52H80N8O8S
SMILES
C[C@H](CCCCC#C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC2=CC=C(C=C2)OC)C(=O)N(C)CC3=NC=CS3
InChI
InChI=1S/C52H80N8O8S/c1-17-18-19-20-22-36(8)46(61)55(11)37(9)47(62)57(13)45(35(6)7)52(67)60-29-21-23-40(60)49(64)58(14)44(34(4)5)51(66)59(15)43(33(2)3)50(65)56(12)41(31-38-24-26-39(68-16)27-25-38)48(63)54(10)32-42-53-28-30-69-42/h1,24-28,30,33-37,40-41,43-45H,18-23,29,31-32H2,2-16H3/t36-,37+,40+,41+,43+,44+,45+/m1/s1
InChIKey
DFHDGRZCTHONRC-RBFNLMEMSA-N
Compound name
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2R)-2-methyloct-7-ynoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

976.582 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.58928 313.1
[M+Na]+ 999.57122 314.7
[M-H]- 975.57472 318.7
[M+NH4]+ 994.61582 317.0
[M+K]+ 1015.5452 304.3
[M+H-H2O]+ 959.57926 291.6
[M+HCOO]- 1021.5802 316.4
[M+CH3COO]- 1035.5959 337.3
[M+Na-2H]- 997.55667 341.8
[M]+ 976.58145 367.0
[M]- 976.58255 367.0
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