CID 10724698

Apramide d

Structural Information

Molecular Formula
C54H82N8O8S
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)N3CCC[C@H]3C4=NC=CS4
InChI
InChI=1S/C54H82N8O8S/c1-16-17-18-19-22-37(8)48(63)56(10)38(9)49(64)58(12)46(36(6)7)54(69)62-31-21-24-42(62)50(65)59(13)45(35(4)5)53(68)60(14)44(34(2)3)52(67)57(11)43(33-39-25-27-40(70-15)28-26-39)51(66)61-30-20-23-41(61)47-55-29-32-71-47/h1,25-29,32,34-38,41-46H,17-24,30-31,33H2,2-15H3/t37-,38+,41+,42+,43+,44+,45+,46+/m1/s1
InChIKey
OXCWFJNLZMQXRO-GKMPNBHNSA-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-[(2R)-2-methyloct-7-ynoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

1002.59766 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1003.6049 309.2
[M+Na]+ 1025.5869 311.4
[M-H]- 1001.5904 313.7
[M+NH4]+ 1020.6315 312.8
[M+K]+ 1041.5608 303.0
[M+H-H2O]+ 985.59492 287.1
[M+HCOO]- 1047.5959 312.3
[M+CH3COO]- 1061.6115 335.4
[M+Na-2H]- 1023.5723 332.2
[M]+ 1002.5971 359.7
[M]- 1002.5982 359.7
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