CID 145705962

110703-37-2

Structural Information

Molecular Formula
C19H25N5O5S2
SMILES
CC1(C(N2[C@@H](S1)C(CC2=O)NC(=O)C(=NOC3CCCC3)C4=CSC(=N4)N)C(=O)O)C
InChI
InChI=1S/C19H25N5O5S2/c1-19(2)14(17(27)28)24-12(25)7-10(16(24)31-19)21-15(26)13(11-8-30-18(20)22-11)23-29-9-5-3-4-6-9/h8-10,14,16H,3-7H2,1-2H3,(H2,20,22)(H,21,26)(H,27,28)/t10?,14?,16-/m0/s1
InChIKey
KNTUUEGDGYZCIA-QNBRKVGXSA-N
Compound name
(7aS)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.1297 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.13698 203.3
[M+Na]+ 490.11892 207.0
[M-H]- 466.12242 211.3
[M+NH4]+ 485.16352 218.4
[M+K]+ 506.09286 205.9
[M+H-H2O]+ 450.12696 201.0
[M+HCOO]- 512.12790 212.0
[M+CH3COO]- 526.14355 234.5
[M+Na-2H]- 488.10437 197.3
[M]+ 467.12915 205.2
[M]- 467.13025 205.2
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.