PubChemLite - 3-o-p-trans-coumaroylalphitolic acid (C39H54O6)

Structural Information

Molecular Formula

SMILES

CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C)C)C(=O)O

InChI

InChI=1S/C39H54O6/c1-23(2)26-16-19-39(34(43)44)21-20-37(6)27(32(26)39)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40-41H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10+

InChIKey

AQHKWALTXQHZKK-XNTDXEJSSA-N

Compound name

10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-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]+	619.39928	249.4
[M+Na]+	641.38122	251.1
[M-H]-	617.38472	250.6
[M+NH4]+	636.42582	263.7
[M+K]+	657.35516	244.8
[M+H-H2O]+	601.38926	241.4
[M+HCOO]-	663.39020	242.9
[M+CH3COO]-	677.40585	262.7
[M+Na-2H]-	639.36667	242.0
[M]+	618.39145	242.4
[M]-	618.39255	242.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.39928

249.4

[M+Na]+

641.38122

251.1

[M-H]-

617.38472

250.6

[M+NH4]+

636.42582

263.7

[M+K]+

657.35516

244.8

[M+H-H2O]+

601.38926

241.4

[M+HCOO]-

663.39020

242.9

[M+CH3COO]-

677.40585

262.7

[M+Na-2H]-

639.36667

242.0

[M]+

618.39145

242.4

[M]-

618.39255

242.4

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

3-o-p-trans-coumaroylalphitolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe