PubChemLite - 3-epipapyriferic acid (C35H56O8)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1CC2C3(CCC(C(C3CCC2(C4(C1C(CC4)C5(CCC(O5)C(C)(C)O)C)C)C)(C)C)OC(=O)CC(=O)O)C

InChI

InChI=1S/C35H56O8/c1-20(36)41-22-18-24-32(6)14-12-25(42-28(39)19-27(37)38)30(2,3)23(32)11-16-33(24,7)34(8)15-10-21(29(22)34)35(9)17-13-26(43-35)31(4,5)40/h21-26,29,40H,10-19H2,1-9H3,(H,37,38)

InChIKey

RLVAVWQAAQFUOP-UHFFFAOYSA-N

Compound name

3-[[12-acetyloxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic 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]+	605.40478	238.5
[M+Na]+	627.38672	240.0
[M-H]-	603.39022	241.5
[M+NH4]+	622.43132	254.2
[M+K]+	643.36066	238.8
[M+H-H2O]+	587.39476	237.6
[M+HCOO]-	649.39570	234.4
[M+CH3COO]-	663.41135	259.4
[M+Na-2H]-	625.37217	234.8
[M]+	604.39695	238.2
[M]-	604.39805	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.40478

238.5

[M+Na]+

627.38672

240.0

[M-H]-

603.39022

241.5

[M+NH4]+

622.43132

254.2

[M+K]+

643.36066

238.8

[M+H-H2O]+

587.39476

237.6

[M+HCOO]-

649.39570

234.4

[M+CH3COO]-

663.41135

259.4

[M+Na-2H]-

625.37217

234.8

[M]+

604.39695

238.2

[M]-

604.39805

238.2

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

3-epipapyriferic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe