PubChemLite - 3-hydroxycezomycin (C28H34N2O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H34N2O7/c1-14-9-10-28(16(3)12-15(2)26(37-28)17(4)25(32)18-6-5-11-29-18)36-21(14)13-22-30-24-20(35-22)8-7-19(31)23(24)27(33)34/h5-8,11,14-17,21,26,29,31H,9-10,12-13H2,1-4H3,(H,33,34)/t14-,15-,16-,17-,21-,26+,28?/m1/s1

InChIKey

WULUUVLPLGXOFP-GHLNLJSUSA-N

Compound name

5-hydroxy-2-[[(2S,3R,5R,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-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]+	511.24388	222.9
[M+Na]+	533.22582	227.1
[M-H]-	509.22932	231.4
[M+NH4]+	528.27042	226.9
[M+K]+	549.19976	226.1
[M+H-H2O]+	493.23386	216.0
[M+HCOO]-	555.23480	227.5
[M+CH3COO]-	569.25045	228.7
[M+Na-2H]-	531.21127	215.3
[M]+	510.23605	223.4
[M]-	510.23715	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.24388

222.9

[M+Na]+

533.22582

227.1

[M-H]-

509.22932

231.4

[M+NH4]+

528.27042

226.9

[M+K]+

549.19976

226.1

[M+H-H2O]+

493.23386

216.0

[M+HCOO]-

555.23480

227.5

[M+CH3COO]-

569.25045

228.7

[M+Na-2H]-

531.21127

215.3

[M]+

510.23605

223.4

[M]-

510.23715

223.4

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

3-hydroxycezomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe