CID 3046218

Brn 5395308

Structural Information

Molecular Formula
C21H26N2O6S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3CCC(O3)CC4=CC=C(C=C4)OC)C(=O)O)C
InChI
InChI=1S/C21H26N2O6S/c1-21(2)16(20(26)27)23-18(25)15(19(23)30-21)22-17(24)14-9-8-13(29-14)10-11-4-6-12(28-3)7-5-11/h4-7,13-16,19H,8-10H2,1-3H3,(H,22,24)(H,26,27)/t13?,14?,15-,16+,19-/m1/s1
InChIKey
GHRYUGWKNQBDGU-CRUJUIQGSA-N
Compound name
(2S,5R,6R)-6-[[5-[(4-methoxyphenyl)methyl]oxolane-2-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

434.15115 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.15843 197.3
[M+Na]+ 457.14037 199.2
[M-H]- 433.14387 205.0
[M+NH4]+ 452.18497 203.3
[M+K]+ 473.11431 201.0
[M+H-H2O]+ 417.14841 186.8
[M+HCOO]- 479.14935 206.0
[M+CH3COO]- 493.16500 229.5
[M+Na-2H]- 455.12582 191.7
[M]+ 434.15060 209.4
[M]- 434.15170 209.4
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.