CID 3046388

Brn 5394588

Structural Information

Molecular Formula
C21H26N2O5S
SMILES
CC1=CC=C(C=C1)CC2CCC(O2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
InChI
InChI=1S/C21H26N2O5S/c1-11-4-6-12(7-5-11)10-13-8-9-14(28-13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h4-7,13-16,19H,8-10H2,1-3H3,(H,22,24)(H,26,27)
InChIKey
KZWVVJFBNUXDPR-UHFFFAOYSA-N
Compound name
3,3-dimethyl-6-[[5-[(4-methylphenyl)methyl]oxolane-2-carbonyl]amino]-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

418.15625 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.16353 195.6
[M+Na]+ 441.14547 198.0
[M-H]- 417.14897 203.4
[M+NH4]+ 436.19007 202.4
[M+K]+ 457.11941 199.0
[M+H-H2O]+ 401.15351 185.2
[M+HCOO]- 463.15445 204.2
[M+CH3COO]- 477.17010 227.3
[M+Na-2H]- 439.13092 189.4
[M]+ 418.15570 206.3
[M]- 418.15680 206.3
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.