PubChemLite - Chrodrimanin f (C25H34O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=C(C(=CC3=C2C[C@H]4[C@]5(CC[C@@H](C([C@@H]5C[C@@H]([C@@]4(O3)C)O)(C)C)O)C)O)C(=O)O1

InChI

InChI=1S/C25H34O6/c1-12-8-14-13-9-18-24(4)7-6-19(27)23(2,3)17(24)11-20(28)25(18,5)31-16(13)10-15(26)21(14)22(29)30-12/h10,12,17-20,26-28H,6-9,11H2,1-5H3/t12-,17+,18+,19+,20+,24+,25-/m1/s1

InChIKey

YMGGKEHLQJSJSU-CJVWRCMMSA-N

Compound name

(1S,6R,14R,15S,17R,19S,22S)-10,15,19-trihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-8-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]+	431.24281	202.3
[M+Na]+	453.22475	209.8
[M-H]-	429.22825	205.5
[M+NH4]+	448.26935	217.8
[M+K]+	469.19869	207.4
[M+H-H2O]+	413.23279	194.1
[M+HCOO]-	475.23373	202.3
[M+CH3COO]-	489.24938	209.2
[M+Na-2H]-	451.21020	204.5
[M]+	430.23498	200.1
[M]-	430.23608	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.24281

202.3

[M+Na]+

453.22475

209.8

[M-H]-

429.22825

205.5

[M+NH4]+

448.26935

217.8

[M+K]+

469.19869

207.4

[M+H-H2O]+

413.23279

194.1

[M+HCOO]-

475.23373

202.3

[M+CH3COO]-

489.24938

209.2

[M+Na-2H]-

451.21020

204.5

[M]+

430.23498

200.1

[M]-

430.23608

200.1

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

Chrodrimanin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe