CID 10724599

Apramide b

Structural Information

Molecular Formula
C51H78N8O8S
SMILES
C[C@@H](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)N(C)C(=O)CCCCCC#C
InChI
InChI=1S/C51H78N8O8S/c1-16-17-18-19-20-23-42(60)54(10)36(8)46(61)56(12)45(35(6)7)51(66)59-29-21-22-39(59)48(63)57(13)44(34(4)5)50(65)58(14)43(33(2)3)49(64)55(11)40(31-37-24-26-38(67-15)27-25-37)47(62)53(9)32-41-52-28-30-68-41/h1,24-28,30,33-36,39-40,43-45H,17-23,29,31-32H2,2-15H3/t36-,39-,40-,43-,44-,45-/m0/s1
InChIKey
BCUVOJDQGDCCLP-ASAKNYMISA-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(oct-7-ynoyl)amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

962.56635 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.57363 311.2
[M+Na]+ 985.55557 312.9
[M-H]- 961.55907 316.1
[M+NH4]+ 980.60017 314.9
[M+K]+ 1001.5295 302.8
[M+H-H2O]+ 945.56361 289.7
[M+HCOO]- 1007.5646 314.4
[M+CH3COO]- 1021.5802 335.6
[M+Na-2H]- 983.54102 339.1
[M]+ 962.56580 363.8
[M]- 962.56690 363.8
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