Tsugaric acid a (C32H50O4)

Structural Information

Molecular Formula

SMILES

CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)O)C

InChI

InChI=1S/C32H50O4/c1-20(2)10-9-11-22(28(34)35)23-14-18-32(8)25-12-13-26-29(4,5)27(36-21(3)33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,22-23,26-27H,9,11-19H2,1-8H3,(H,34,35)

InChIKey

FIWGZIBLJWZUEA-UHFFFAOYSA-N

Compound name

2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid

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]+	499.378176	224.6
[M+Na]+	521.360118	226.7
[M-H]-	497.363624	225.6
[M+NH4]+	516.404723	243.1
[M+K]+	537.334058	221.6
[M+H-H2O]+	481.368160	219.8
[M+HCOO]-	543.369101	226.0
[M+CH3COO]-	557.384751	244.9
[M+Na-2H]-	519.345566	217.9
[M]+	498.37035142	221.8
[M]-	498.37144858	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.378176

224.6

[M+Na]+

521.360118

226.7

[M-H]-

497.363624

225.6

[M+NH4]+

516.404723

243.1

[M+K]+

537.334058

221.6

[M+H-H2O]+

481.368160

219.8

[M+HCOO]-

543.369101

226.0

[M+CH3COO]-

557.384751

244.9

[M+Na-2H]-

519.345566

217.9

[M]+

498.37035142

221.8

[M]-

498.37144858

221.8

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

Tsugaric acid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe