PubChemLite - Antibiotic sf2415b2 (C26H32O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C2C(=C1O)C(=O)[C@]3([C@@](C2=O)(O3)C/C=C(\C)/CCC=C(C)C)CC=C(C)C)O

InChI

InChI=1S/C26H32O5/c1-15(2)8-7-9-17(5)11-13-25-23(29)19-14-20(27)18(6)22(28)21(19)24(30)26(25,31-25)12-10-16(3)4/h8,10-11,14,27-28H,7,9,12-13H2,1-6H3/b17-11+/t25-,26+/m1/s1

InChIKey

SPBCICJVKKIBOS-QTDPTHNZSA-N

Compound name

(1aS,7aR)-1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dihydroxy-5-methyl-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione

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]+	425.23226	199.3
[M+Na]+	447.21420	208.0
[M-H]-	423.21770	202.7
[M+NH4]+	442.25880	208.9
[M+K]+	463.18814	203.2
[M+H-H2O]+	407.22224	195.3
[M+HCOO]-	469.22318	208.6
[M+CH3COO]-	483.23883	230.9
[M+Na-2H]-	445.19965	197.8
[M]+	424.22443	207.2
[M]-	424.22553	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.23226

199.3

[M+Na]+

447.21420

208.0

[M-H]-

423.21770

202.7

[M+NH4]+

442.25880

208.9

[M+K]+

463.18814

203.2

[M+H-H2O]+

407.22224

195.3

[M+HCOO]-

469.22318

208.6

[M+CH3COO]-

483.23883

230.9

[M+Na-2H]-

445.19965

197.8

[M]+

424.22443

207.2

[M]-

424.22553

207.2

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

Antibiotic sf2415b2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe