CID 167312484

Sy110

Structural Information

Molecular Formula
C25H30F2N4O5S
SMILES
COC[C@H](C(=O)N[C@H](CC1=CC=CC=C1)C(=O)C(=O)NCC2=NC=CS2)NC(=O)C3CCCC(C3)(F)F
InChI
InChI=1S/C25H30F2N4O5S/c1-36-15-19(31-22(33)17-8-5-9-25(26,27)13-17)23(34)30-18(12-16-6-3-2-4-7-16)21(32)24(35)29-14-20-28-10-11-37-20/h2-4,6-7,10-11,17-19H,5,8-9,12-15H2,1H3,(H,29,35)(H,30,34)(H,31,33)/t17?,18-,19-/m1/s1
InChIKey
IGYBDBUREWZAAX-OMKBGSMGSA-N
Compound name
N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-3,3-difluorocyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

536.1905 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.19778 221.1
[M+Na]+ 559.17972 218.6
[M-H]- 535.18322 224.2
[M+NH4]+ 554.22432 226.3
[M+K]+ 575.15366 216.3
[M+H-H2O]+ 519.18776 210.3
[M+HCOO]- 581.18870 229.9
[M+CH3COO]- 595.20435 249.3
[M+Na-2H]- 557.16517 216.0
[M]+ 536.18995 218.2
[M]- 536.19105 218.2
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.