CID 163410396

Ifo

Structural Information

Molecular Formula
C23H26F2N2O7S2
SMILES
CC(C)([C@H](C(=O)OCC1=C(C=C(C=C1)F)F)NCC(C(=O)S)NC(=O)COC2=CC=CC=C2)S(=O)O
InChI
InChI=1S/C23H26F2N2O7S2/c1-23(2,36(31)32)20(21(29)34-12-14-8-9-15(24)10-17(14)25)26-11-18(22(30)35)27-19(28)13-33-16-6-4-3-5-7-16/h3-10,18,20,26H,11-13H2,1-2H3,(H,27,28)(H,30,35)(H,31,32)/t18?,20-/m0/s1
InChIKey
IMSVOGKXEKFBHS-IJHRGXPZSA-N
Compound name
3-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-3-methyl-1-oxo-3-sulfinobutan-2-yl]amino]-2-[(2-phenoxyacetyl)amino]propanethioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.1149 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.12218 219.0
[M+Na]+ 567.10412 218.0
[M-H]- 543.10762 218.7
[M+NH4]+ 562.14872 221.5
[M+K]+ 583.07806 214.5
[M+H-H2O]+ 527.11216 208.1
[M+HCOO]- 589.11310 222.1
[M+CH3COO]- 603.12875 247.0
[M+Na-2H]- 565.08957 215.2
[M]+ 544.11435 222.1
[M]- 544.11545 222.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.