PubChemLite - Ascofuranol(1-) (C23H31ClO5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1Cl)O)C/C=C(\C)/CC/C=C(\C)/[C@@H]2C[C@@H](C(O2)(C)C)O)O)C=O

InChI

InChI=1S/C23H31ClO5/c1-13(7-6-8-14(2)18-11-19(26)23(4,5)29-18)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,12,18-19,26-28H,6-7,10-11H2,1-5H3/b13-9+,14-8+/t18-,19-/m0/s1

InChIKey

YHXSUSPTGLHIRR-UZFWGDPLSA-N

Compound name

5-chloro-2,4-dihydroxy-3-[(2E,6E)-7-[(2S,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienyl]-6-methylbenzaldehyde

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]+	423.19328	199.6
[M+Na]+	445.17522	207.0
[M-H]-	421.17872	203.3
[M+NH4]+	440.21982	212.2
[M+K]+	461.14916	201.1
[M+H-H2O]+	405.18326	196.1
[M+HCOO]-	467.18420	208.5
[M+CH3COO]-	481.19985	223.0
[M+Na-2H]-	443.16067	193.0
[M]+	422.18545	204.1
[M]-	422.18655	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.19328

199.6

[M+Na]+

445.17522

207.0

[M-H]-

421.17872

203.3

[M+NH4]+

440.21982

212.2

[M+K]+

461.14916

201.1

[M+H-H2O]+

405.18326

196.1

[M+HCOO]-

467.18420

208.5

[M+CH3COO]-

481.19985

223.0

[M+Na-2H]-

443.16067

193.0

[M]+

422.18545

204.1

[M]-

422.18655

204.1

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

Ascofuranol(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe