PubChemLite - 3-trans-p-coumaroylrotundic acid (C39H54O7)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC(=O)/C=C/C6=CC=C(C=C6)O)C)C)C2C1(C)O)C)C(=O)O

InChI

InChI=1S/C39H54O7/c1-24-15-20-39(33(43)44)22-21-36(4)27(32(39)38(24,6)45)12-13-29-34(2)18-17-30(35(3,23-40)28(34)16-19-37(29,36)5)46-31(42)14-9-25-7-10-26(41)11-8-25/h7-12,14,24,28-30,32,40-41,45H,13,15-23H2,1-6H3,(H,43,44)/b14-9+

InChIKey

WSWPNGAODCKAHB-NTEUORMPSA-N

Compound name

1-hydroxy-9-(hydroxymethyl)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic 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]+	635.39424	251.8
[M+Na]+	657.37618	254.4
[M-H]-	633.37968	251.8
[M+NH4]+	652.42078	264.8
[M+K]+	673.35012	250.0
[M+H-H2O]+	617.38422	240.8
[M+HCOO]-	679.38516	244.0
[M+CH3COO]-	693.40081	262.7
[M+Na-2H]-	655.36163	249.2
[M]+	634.38641	246.2
[M]-	634.38751	246.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.39424

251.8

[M+Na]+

657.37618

254.4

[M-H]-

633.37968

251.8

[M+NH4]+

652.42078

264.8

[M+K]+

673.35012

250.0

[M+H-H2O]+

617.38422

240.8

[M+HCOO]-

679.38516

244.0

[M+CH3COO]-

693.40081

262.7

[M+Na-2H]-

655.36163

249.2

[M]+

634.38641

246.2

[M]-

634.38751

246.2

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

3-trans-p-coumaroylrotundic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe