PubChemLite - Delta-rubromycin (C26H18O11)

Structural Information

Molecular Formula

SMILES

COC1=CC(=O)C2=C(C3=C(C=C2C1=O)OC4(C3)CCC5=C(O4)C(=C6C(=C5)C=C(OC6=O)C(=O)OC)O)O

InChI

InChI=1S/C26H18O11/c1-33-16-8-14(27)19-12(20(16)28)7-15-13(21(19)29)9-26(36-15)4-3-10-5-11-6-17(24(31)34-2)35-25(32)18(11)22(30)23(10)37-26/h5-8,29-30H,3-4,9H2,1-2H3

InChIKey

ZKNAWNXACCOZQW-UHFFFAOYSA-N

Compound name

methyl 4',10-dihydroxy-7'-methoxy-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate

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]+	507.09218	209.4
[M+Na]+	529.07412	219.2
[M-H]-	505.07762	219.0
[M+NH4]+	524.11872	218.3
[M+K]+	545.04806	220.8
[M+H-H2O]+	489.08216	201.3
[M+HCOO]-	551.08310	217.4
[M+CH3COO]-	565.09875	218.3
[M+Na-2H]-	527.05957	212.6
[M]+	506.08435	218.1
[M]-	506.08545	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.09218

209.4

[M+Na]+

529.07412

219.2

[M-H]-

505.07762

219.0

[M+NH4]+

524.11872

218.3

[M+K]+

545.04806

220.8

[M+H-H2O]+

489.08216

201.3

[M+HCOO]-

551.08310

217.4

[M+CH3COO]-

565.09875

218.3

[M+Na-2H]-

527.05957

212.6

[M]+

506.08435

218.1

[M]-

506.08545

218.1

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

Delta-rubromycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe