PubChemLite - Apalcillin (C25H23N5O6S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Apalcillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe