CID 10796039

Apramide e

Structural Information

Molecular Formula
C53H80N8O8S
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)N3CCC[C@H]3C4=NC=CS4)N(C)C(=O)CCCCCC#C
InChI
InChI=1S/C53H80N8O8S/c1-15-16-17-18-19-24-43(62)55(9)37(8)48(63)57(11)46(36(6)7)53(68)61-31-21-23-41(61)49(64)58(12)45(35(4)5)52(67)59(13)44(34(2)3)51(66)56(10)42(33-38-25-27-39(69-14)28-26-38)50(65)60-30-20-22-40(60)47-54-29-32-70-47/h1,25-29,32,34-37,40-42,44-46H,16-24,30-31,33H2,2-14H3/t37-,40-,41-,42-,44-,45-,46-/m0/s1
InChIKey
VYJAWGAQNOLQQQ-LVUAGUMRSA-N
Compound name
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-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

1
References

11
Patents

988.582 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.58928 307.4
[M+Na]+ 1011.5712 309.6
[M-H]- 987.57472 311.3
[M+NH4]+ 1006.6158 310.9
[M+K]+ 1027.5452 301.6
[M+H-H2O]+ 971.57926 285.3
[M+HCOO]- 1033.5802 310.4
[M+CH3COO]- 1047.5959 333.6
[M+Na-2H]- 1009.5567 329.6
[M]+ 988.58145 356.5
[M]- 988.58255 356.5
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