PubChemLite - Phomoarcherin b (C23H28O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C([C@@H]1CC[C@]3([C@@H]2CC4=C(C=C5C(=C4O3)COC5=O)O)C)(C)C

InChI

InChI=1S/C23H28O5/c1-21(2)16-5-8-23(4)17(22(16,3)7-6-18(21)25)10-13-15(24)9-12-14(19(13)28-23)11-27-20(12)26/h9,16-17,24H,5-8,10-11H2,1-4H3/t16-,17+,22-,23-/m0/s1

InChIKey

YHFZNBXTQFHWGR-TXKCWOHGSA-N

Compound name

(1S,13R,14S,19R)-10-hydroxy-1,14,18,18-tetramethyl-2,6-dioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3,8,10-triene-7,17-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]+	385.20094	188.0
[M+Na]+	407.18288	197.0
[M-H]-	383.18638	194.2
[M+NH4]+	402.22748	208.3
[M+K]+	423.15682	193.6
[M+H-H2O]+	367.19092	181.2
[M+HCOO]-	429.19186	194.3
[M+CH3COO]-	443.20751	197.5
[M+Na-2H]-	405.16833	190.9
[M]+	384.19311	187.4
[M]-	384.19421	187.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.20094

188.0

[M+Na]+

407.18288

197.0

[M-H]-

383.18638

194.2

[M+NH4]+

402.22748

208.3

[M+K]+

423.15682

193.6

[M+H-H2O]+

367.19092

181.2

[M+HCOO]-

429.19186

194.3

[M+CH3COO]-

443.20751

197.5

[M+Na-2H]-

405.16833

190.9

[M]+

384.19311

187.4

[M]-

384.19421

187.4

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

Phomoarcherin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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