PubChemLite - 3alpha-o-trans-feruloyl-2alpha-hydroxy-12-ursen-28-oic acid (C40H56O7)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)C)C)C2C1C)C)C(=O)O

InChI

InChI=1S/C40H56O7/c1-23-15-18-40(35(44)45)20-19-38(6)26(33(40)24(23)2)11-13-31-37(5)22-28(42)34(36(3,4)30(37)16-17-39(31,38)7)47-32(43)14-10-25-9-12-27(41)29(21-25)46-8/h9-12,14,21,23-24,28,30-31,33-34,41-42H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+

InChIKey

LOYUSEWSBJOCNL-GXDHUFHOSA-N

Compound name

11-hydroxy-10-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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]+	649.40988	253.8
[M+Na]+	671.39182	256.2
[M-H]-	647.39532	255.0
[M+NH4]+	666.43642	265.3
[M+K]+	687.36576	252.3
[M+H-H2O]+	631.39986	242.9
[M+HCOO]-	693.40080	246.7
[M+CH3COO]-	707.41645	270.4
[M+Na-2H]-	669.37727	248.9
[M]+	648.40205	249.7
[M]-	648.40315	249.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.40988

253.8

[M+Na]+

671.39182

256.2

[M-H]-

647.39532

255.0

[M+NH4]+

666.43642

265.3

[M+K]+

687.36576

252.3

[M+H-H2O]+

631.39986

242.9

[M+HCOO]-

693.40080

246.7

[M+CH3COO]-

707.41645

270.4

[M+Na-2H]-

669.37727

248.9

[M]+

648.40205

249.7

[M]-

648.40315

249.7

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

3alpha-o-trans-feruloyl-2alpha-hydroxy-12-ursen-28-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe