PubChemLite - Inophyllum g-1 (C25H24O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H](OC2=C([C@H]1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C6[C@H](C6(C)C)O5)C

InChI

InChI=1S/C25H24O5/c1-11-12(2)28-23-17-19-24(25(19,3)4)30-21(17)16-14(13-8-6-5-7-9-13)10-15(26)29-22(16)18(23)20(11)27/h5-12,19-20,24,27H,1-4H3/t11-,12+,19?,20-,24+/m0/s1

InChIKey

NDJILOHYAHLIPO-DPTYBMPUSA-N

Compound name

(5R,15S,16R,17R)-15-hydroxy-4,4,16,17-tetramethyl-9-phenyl-6,12,18-trioxapentacyclo[12.4.0.02,7.03,5.08,13]octadeca-1(14),2(7),8(13),9-tetraen-11-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]+	405.16966	193.9
[M+Na]+	427.15160	207.5
[M-H]-	403.15510	206.0
[M+NH4]+	422.19620	204.1
[M+K]+	443.12554	205.0
[M+H-H2O]+	387.15964	187.0
[M+HCOO]-	449.16058	204.6
[M+CH3COO]-	463.17623	204.8
[M+Na-2H]-	425.13705	196.6
[M]+	404.16183	203.3
[M]-	404.16293	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.16966

193.9

[M+Na]+

427.15160

207.5

[M-H]-

403.15510

206.0

[M+NH4]+

422.19620

204.1

[M+K]+

443.12554

205.0

[M+H-H2O]+

387.15964

187.0

[M+HCOO]-

449.16058

204.6

[M+CH3COO]-

463.17623

204.8

[M+Na-2H]-

425.13705

196.6

[M]+

404.16183

203.3

[M]-

404.16293

203.3

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

Inophyllum g-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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