CID 49778047

Nsc98946

Structural Information

Molecular Formula
C16H18N4O5S
SMILES
CC(=O)NC1=NC=C(C=C1)C(=O)N[C@H]2C3N(C2=O)C(C(S3)(C)C)C(=O)O
InChI
InChI=1S/C16H18N4O5S/c1-7(21)18-9-5-4-8(6-17-9)12(22)19-10-13(23)20-11(15(24)25)16(2,3)26-14(10)20/h4-6,10-11,14H,1-3H3,(H,19,22)(H,24,25)(H,17,18,21)/t10-,11?,14?/m1/s1
InChIKey
UUBFNFFHSLNZAI-CDWSIMAYSA-N
Compound name
(6R)-6-[(6-acetamidopyridine-3-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.0998 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.10708 188.5
[M+Na]+ 401.08902 191.3
[M-H]- 377.09252 191.3
[M+NH4]+ 396.13362 194.4
[M+K]+ 417.06296 192.2
[M+H-H2O]+ 361.09706 175.6
[M+HCOO]- 423.09800 198.3
[M+CH3COO]- 437.11365 222.1
[M+Na-2H]- 399.07447 185.4
[M]+ 378.09925 198.8
[M]- 378.10035 198.8
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.