CID 10843605

Apramide c

Structural Information

Molecular Formula
C52H82N8O8S
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/C52H82N8O8S/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/h17,24-28,30,33-37,40-41,43-45H,1,18-23,29,31-32H2,2-16H3/t36-,37+,40+,41+,43+,44+,45+/m1/s1
InChIKey
JKGGQCDMVBBAKM-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-enoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

978.59766 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.60494 303.5
[M+Na]+ 1001.5869 306.4
[M-H]- 977.59038 316.0
[M+NH4]+ 996.63148 310.0
[M+K]+ 1017.5608 295.8
[M+H-H2O]+ 961.59492 281.6
[M+HCOO]- 1023.5959 309.5
[M+CH3COO]- 1037.6115 347.7
[M+Na-2H]- 999.57233 338.3
[M]+ 978.59711 366.1
[M]- 978.59821 366.1
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

patents stripe