PubChemLite - Antibiotic sf 2415a1 (C26H31ClN2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C(=[N+]=[N-])C1=O)C(=O)[C@](C(C2=O)(CC=C(C)C)Cl)(C/C=C(\C)/CCC=C(C)C)O)O

InChI

InChI=1S/C26H31ClN2O5/c1-14(2)8-7-9-16(5)11-13-26(34)24(33)18-19(21(30)17(6)22(31)20(18)29-28)23(32)25(26,27)12-10-15(3)4/h8,10-11,30,34H,7,9,12-13H2,1-6H3/b16-11+/t25?,26-/m0/s1

InChIKey

COCMOVPRLPNXAB-UDONJXMRSA-N

Compound name

(3S)-2-chloro-5-diazo-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,8-dihydroxy-7-methyl-2-(3-methylbut-2-enyl)naphthalene-1,4,6-trione

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]+	487.19942	209.1
[M+Na]+	509.18136	215.4
[M-H]-	485.18486	211.0
[M+NH4]+	504.22596	221.6
[M+K]+	525.15530	203.7
[M+H-H2O]+	469.18940	210.9
[M+HCOO]-	531.19034	219.2
[M+CH3COO]-	545.20599	235.9
[M+Na-2H]-	507.16681	206.6
[M]+	486.19159	209.6
[M]-	486.19269	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.19942

209.1

[M+Na]+

509.18136

215.4

[M-H]-

485.18486

211.0

[M+NH4]+

504.22596

221.6

[M+K]+

525.15530

203.7

[M+H-H2O]+

469.18940

210.9

[M+HCOO]-

531.19034

219.2

[M+CH3COO]-

545.20599

235.9

[M+Na-2H]-

507.16681

206.6

[M]+

486.19159

209.6

[M]-

486.19269

209.6

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

Antibiotic sf 2415a1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe