PubChemLite - 2alpha-hydroxypyracrenic acid (C39H54O7)

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)O)C)C)C(=O)O

InChI

InChI=1S/C39H54O7/c1-22(2)24-14-17-39(34(44)45)19-18-37(6)25(32(24)39)10-12-30-36(5)21-28(42)33(35(3,4)29(36)15-16-38(30,37)7)46-31(43)13-9-23-8-11-26(40)27(41)20-23/h8-9,11,13,20,24-25,28-30,32-33,40-42H,1,10,12,14-19,21H2,2-7H3,(H,44,45)/b13-9+

InChIKey

AWDJEUILTFQWKH-UKTHLTGXSA-N

Compound name

9-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-10-hydroxy-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]+	635.39424	251.1
[M+Na]+	657.37618	252.9
[M-H]-	633.37968	251.3
[M+NH4]+	652.42078	264.3
[M+K]+	673.35012	247.4
[M+H-H2O]+	617.38422	244.4
[M+HCOO]-	679.38516	243.2
[M+CH3COO]-	693.40081	264.8
[M+Na-2H]-	655.36163	243.9
[M]+	634.38641	244.7
[M]-	634.38751	244.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.39424

251.1

[M+Na]+

657.37618

252.9

[M-H]-

633.37968

251.3

[M+NH4]+

652.42078

264.3

[M+K]+

673.35012

247.4

[M+H-H2O]+

617.38422

244.4

[M+HCOO]-

679.38516

243.2

[M+CH3COO]-

693.40081

264.8

[M+Na-2H]-

655.36163

243.9

[M]+

634.38641

244.7

[M]-

634.38751

244.7

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

2alpha-hydroxypyracrenic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe