PubChemLite - Citreoviridinol a1 (C22H28O8)

Structural Information

Molecular Formula

SMILES

CC1=C(OC(=O)C=C1OC)/C=C\C=C\C=C/C2(C(C3(C(C(O2)(C(O3)O)C)O)C)O)C

InChI

InChI=1S/C22H28O8/c1-13-14(28-16(23)12-15(13)27-5)10-8-6-7-9-11-20(2)17(24)21(3)18(25)22(4,30-20)19(26)29-21/h6-12,17-19,24-26H,1-5H3/b7-6+,10-8-,11-9-

InChIKey

IQOXOOYMXWDCEG-LXKJUNEMSA-N

Compound name

4-methoxy-5-methyl-6-[(1Z,3E,5Z)-6-(4,7,8-trihydroxy-1,3,5-trimethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl)hexa-1,3,5-trienyl]pyran-2-one

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]+	421.18568	192.0
[M+Na]+	443.16762	201.4
[M-H]-	419.17112	196.6
[M+NH4]+	438.21222	206.5
[M+K]+	459.14156	200.0
[M+H-H2O]+	403.17566	188.9
[M+HCOO]-	465.17660	202.6
[M+CH3COO]-	479.19225	220.9
[M+Na-2H]-	441.15307	196.1
[M]+	420.17785	199.4
[M]-	420.17895	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.18568

192.0

[M+Na]+

443.16762

201.4

[M-H]-

419.17112

196.6

[M+NH4]+

438.21222

206.5

[M+K]+

459.14156

200.0

[M+H-H2O]+

403.17566

188.9

[M+HCOO]-

465.17660

202.6

[M+CH3COO]-

479.19225

220.9

[M+Na-2H]-

441.15307

196.1

[M]+

420.17785

199.4

[M]-

420.17895

199.4

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

Citreoviridinol a1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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