CID 6602341

Apalcillin

Structural Information

Molecular Formula
C25H23N5O6S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)C4=CNC5=C(C4=O)N=CC=C5)C(=O)O)C
InChI
InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t15-,17-,19+,23-/m1/s1
InChIKey
XMQVYNAURODYCQ-SLFBBCNNSA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

63
References

5346
Patents

521.1369 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.14418 223.4
[M+Na]+ 544.12612 224.4
[M-H]- 520.12962 226.8
[M+NH4]+ 539.17072 221.6
[M+K]+ 560.10006 224.1
[M+H-H2O]+ 504.13416 208.2
[M+HCOO]- 566.13510 228.0
[M+CH3COO]- 580.15075 246.9
[M+Na-2H]- 542.11157 220.7
[M]+ 521.13635 232.4
[M]- 521.13745 232.4
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.