CID 9576961

Octylsparsomycin

Structural Information

Molecular Formula
C20H33N3O5S2
SMILES
CCCCCCCCSC[S@](=O)C[C@H](CO)NC(=O)/C=C/C1=C(NC(=O)NC1=O)C
InChI
InChI=1S/C20H33N3O5S2/c1-3-4-5-6-7-8-11-29-14-30(28)13-16(12-24)22-18(25)10-9-17-15(2)21-20(27)23-19(17)26/h9-10,16,24H,3-8,11-14H2,1-2H3,(H,22,25)(H2,21,23,26,27)/b10-9+/t16-,30+/m0/s1
InChIKey
CTSQVSMSXPYTMI-YDBINQNNSA-N
Compound name
(E)-N-[(2S)-1-hydroxy-3-[(R)-octylsulfanylmethylsulfinyl]propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

459.18616 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.19344 207.4
[M+Na]+ 482.17538 211.8
[M+NH4]+ 477.21998 208.2
[M+K]+ 498.14932 204.8
[M-H]- 458.17888 203.3
[M+Na-2H]- 480.16083 204.8
[M]+ 459.18561 206.9
[M]- 459.18671 206.9
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