PubChemLite - Antibiotic x 14885a sodium salt hydrate (C27H32N2O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCC2(CC[C@H](C(O2)C(C)C(=O)C3=CC=CN3)C)O[C@@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)O)O

InChI

InChI=1S/C27H32N2O7/c1-14-8-10-27(11-9-15(2)25(36-27)16(3)24(31)17-5-4-12-28-17)35-20(14)13-21-29-23-19(34-21)7-6-18(30)22(23)26(32)33/h4-7,12,14-16,20,25,28,30H,8-11,13H2,1-3H3,(H,32,33)/t14-,15-,16?,20-,25?,27?/m1/s1

InChIKey

DXLFHVNETQTLLA-QBYXERAJSA-N

Compound name

2-[[(3R,8R,9R)-3,9-dimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-hydroxy-1,3-benzoxazole-4-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]+	497.22823	218.0
[M+Na]+	519.21017	221.8
[M-H]-	495.21367	226.2
[M+NH4]+	514.25477	222.3
[M+K]+	535.18411	220.9
[M+H-H2O]+	479.21821	210.8
[M+HCOO]-	541.21915	223.0
[M+CH3COO]-	555.23480	223.8
[M+Na-2H]-	517.19562	211.4
[M]+	496.22040	217.7
[M]-	496.22150	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.22823

218.0

[M+Na]+

519.21017

221.8

[M-H]-

495.21367

226.2

[M+NH4]+

514.25477

222.3

[M+K]+

535.18411

220.9

[M+H-H2O]+

479.21821

210.8

[M+HCOO]-

541.21915

223.0

[M+CH3COO]-

555.23480

223.8

[M+Na-2H]-

517.19562

211.4

[M]+

496.22040

217.7

[M]-

496.22150

217.7

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

Antibiotic x 14885a sodium salt hydrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe