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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H40O7/c1-13(7-8-19(31)32)14-11-18(30)27(6)20-15(28)12-16-24(2,3)17(29)9-10-25(16,4)21(20)22(33)23(34)26(14,27)5/h13-17,23,28-29,34H,7-12H2,1-6H3,(H,31,32)

InChIKey

XIMQDJNNBMWDIH-UHFFFAOYSA-N

Compound name

4-(3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-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	207.7
[M+Na]+	499.26662	212.2
[M+NH4]+	494.31122	217.0
[M+K]+	515.24056	204.3
[M-H]-	475.27012	205.2
[M+Na-2H]-	497.25207	207.1
[M]+	476.27685	207.7
[M]-	476.27795	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.28468

207.7

[M+Na]+

499.26662

212.2

[M+NH4]+

494.31122

217.0

[M+K]+

515.24056

204.3

[M-H]-

475.27012

205.2

[M+Na-2H]-

497.25207

207.1

[M]+

476.27685

207.7

[M]-

476.27795

207.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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