PubChemLite - 91079-38-8 (C30H44N2O5S)

Structural Information

Molecular Formula

SMILES

CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC4=NC(=CC(=N4)OC(C)C)C)C

InChI

InChI=1S/C30H44N2O5S/c1-9-28(7)15-22(37-24(34)16-38-27-31-19(5)14-23(32-27)36-17(2)3)29(8)18(4)10-12-30(20(6)26(28)35)13-11-21(33)25(29)30/h9,14,17-18,20,22,25-26,35H,1,10-13,15-16H2,2-8H3

InChIKey

LLDFPCVMAZVYJT-UHFFFAOYSA-N

Compound name

(4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-(4-methyl-6-propan-2-yloxypyrimidin-2-yl)sulfanylacetate

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]+	545.30438	224.2
[M+Na]+	567.28632	227.4
[M-H]-	543.28982	225.2
[M+NH4]+	562.33092	229.1
[M+K]+	583.26026	225.9
[M+H-H2O]+	527.29436	219.3
[M+HCOO]-	589.29530	223.5
[M+CH3COO]-	603.31095	251.5
[M+Na-2H]-	565.27177	215.7
[M]+	544.29655	224.9
[M]-	544.29765	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.30438

224.2

[M+Na]+

567.28632

227.4

[M-H]-

543.28982

225.2

[M+NH4]+

562.33092

229.1

[M+K]+

583.26026

225.9

[M+H-H2O]+

527.29436

219.3

[M+HCOO]-

589.29530

223.5

[M+CH3COO]-

603.31095

251.5

[M+Na-2H]-

565.27177

215.7

[M]+

544.29655

224.9

[M]-

544.29765

224.9

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

91079-38-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe