PubChemLite - Iso-fludelone (C27H39NO6)

Structural Information

Molecular Formula

SMILES

C[C@H]1/C=C\C/C(=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=NOC(=C2)C)/C)/C

InChI

InChI=1S/C27H39NO6/c1-16-9-8-10-17(2)25(31)20(5)26(32)27(6,7)23(29)15-24(30)33-22(12-11-16)18(3)13-21-14-19(4)34-28-21/h8,10-11,13-14,17,20,22-23,25,29,31H,9,12,15H2,1-7H3/b10-8-,16-11-,18-13+/t17-,20+,22-,23-,25-/m0/s1

InChIKey

JAYGOFBXDFAXBW-CYEKYUJNSA-N

Compound name

(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-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]+	474.28502	211.0
[M+Na]+	496.26696	217.4
[M-H]-	472.27046	215.2
[M+NH4]+	491.31156	215.7
[M+K]+	512.24090	215.9
[M+H-H2O]+	456.27500	209.4
[M+HCOO]-	518.27594	220.4
[M+CH3COO]-	532.29159	229.4
[M+Na-2H]-	494.25241	203.0
[M]+	473.27719	209.2
[M]-	473.27829	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.28502

211.0

[M+Na]+

496.26696

217.4

[M-H]-

472.27046

215.2

[M+NH4]+

491.31156

215.7

[M+K]+

512.24090

215.9

[M+H-H2O]+

456.27500

209.4

[M+HCOO]-

518.27594

220.4

[M+CH3COO]-

532.29159

229.4

[M+Na-2H]-

494.25241

203.0

[M]+

473.27719

209.2

[M]-

473.27829

209.2

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

Iso-fludelone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe