CID 19003

Cyclacillin

Structural Information

Molecular Formula
C15H23N3O4S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3(CCCCC3)N)C(=O)O)C
InChI
InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1
InChIKey
HGBLNBBNRORJKI-WCABBAIRSA-N
Compound name
(2S,5R,6R)-6-[(1-aminocyclohexanecarbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

90
References

11869
Patents

341.14093 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.14821 181.8
[M+Na]+ 364.13015 181.0
[M+NH4]+ 359.17475 185.3
[M+K]+ 380.10409 176.9
[M-H]- 340.13365 178.7
[M+Na-2H]- 362.11560 180.8
[M]+ 341.14038 179.6
[M]- 341.14148 179.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe