CID 9850878

Valnemulin

Structural Information

Molecular Formula
C31H52N2O5S
SMILES
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC(C)(C)CNC(=O)[C@@H](C(C)C)N)C
InChI
InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19-,20+,22-,24-,25+,26+,29-,30+,31+/m1/s1
InChIKey
LLYYNOVSVPBRGV-MVNKZKPCSA-N
Compound name
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

107
References

2062
Patents

564.3597 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.36698 226.0
[M+Na]+ 587.34892 227.1
[M-H]- 563.35242 225.6
[M+NH4]+ 582.39352 231.2
[M+K]+ 603.32286 226.3
[M+H-H2O]+ 547.35696 223.1
[M+HCOO]- 609.35790 224.6
[M+CH3COO]- 623.37355 255.8
[M+Na-2H]- 585.33437 217.8
[M]+ 564.35915 225.3
[M]- 564.36025 225.3
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