CID 10819827

Apramide f

Structural Information

Molecular Formula
C54H84N8O8S
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/C54H84N8O8S/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/h16,25-29,32,34-38,41-46H,1,17-24,30-31,33H2,2-15H3/t37-,38+,41+,42+,43+,44+,45+,46+/m1/s1
InChIKey
BBXBRYOECNAMNU-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-enoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

1004.6133 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1005.6206 298.8
[M+Na]+ 1027.6025 302.4
[M-H]- 1003.6060 310.3
[M+NH4]+ 1022.6471 305.0
[M+K]+ 1043.5765 294.0
[M+H-H2O]+ 987.61056 276.3
[M+HCOO]- 1049.6115 304.6
[M+CH3COO]- 1063.6272 345.6
[M+Na-2H]- 1025.5880 327.4
[M]+ 1004.6128 357.6
[M]- 1004.6138 357.6
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