PubChemLite - 4-[7,15-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid (C27H40O7)

Structural Information

Molecular Formula

SMILES

CC(CCC(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)CO)C)O)C)C)O

InChI

InChI=1S/C27H40O7/c1-14(6-7-21(33)34)15-10-20(32)27(5)23-16(29)11-18-24(2,9-8-19(31)25(18,3)13-28)22(23)17(30)12-26(15,27)4/h14-16,18,20,28-29,32H,6-13H2,1-5H3,(H,33,34)

InChIKey

PWSMDKBWXADYJS-UHFFFAOYSA-N

Compound name

4-[7,15-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic 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]+	477.28468	210.5
[M+Na]+	499.26662	216.0
[M-H]-	475.27012	209.5
[M+NH4]+	494.31122	228.6
[M+K]+	515.24056	211.4
[M+H-H2O]+	459.27466	208.4
[M+HCOO]-	521.27560	211.4
[M+CH3COO]-	535.29125	235.3
[M+Na-2H]-	497.25207	207.9
[M]+	476.27685	208.9
[M]-	476.27795	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.28468

210.5

[M+Na]+

499.26662

216.0

[M-H]-

475.27012

209.5

[M+NH4]+

494.31122

228.6

[M+K]+

515.24056

211.4

[M+H-H2O]+

459.27466

208.4

[M+HCOO]-

521.27560

211.4

[M+CH3COO]-

535.29125

235.3

[M+Na-2H]-

497.25207

207.9

[M]+

476.27685

208.9

[M]-

476.27795

208.9

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

4-[7,15-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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