PubChemLite - (3b,16b,20r)-pregn-5-ene-3,16,20-triol 3-glucoside (C27H44O8)

Structural Information

Molecular Formula

SMILES

CC(C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)O

InChI

InChI=1S/C27H44O8/c1-13(29)21-19(30)11-18-16-5-4-14-10-15(6-8-26(14,2)17(16)7-9-27(18,21)3)34-25-24(33)23(32)22(31)20(12-28)35-25/h4,13,15-25,28-33H,5-12H2,1-3H3

InChIKey

MMAFNNBLJJXUCU-UHFFFAOYSA-N

Compound name

2-[[16-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	497.31090	219.7
[M+Na]+	519.29284	220.5
[M-H]-	495.29634	219.0
[M+NH4]+	514.33744	230.0
[M+K]+	535.26678	217.6
[M+H-H2O]+	479.30088	215.1
[M+HCOO]-	541.30182	214.2
[M+CH3COO]-	555.31747	235.6
[M+Na-2H]-	517.27829	213.6
[M]+	496.30307	212.2
[M]-	496.30417	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.31090

219.7

[M+Na]+

519.29284

220.5

[M-H]-

495.29634

219.0

[M+NH4]+

514.33744

230.0

[M+K]+

535.26678

217.6

[M+H-H2O]+

479.30088

215.1

[M+HCOO]-

541.30182

214.2

[M+CH3COO]-

555.31747

235.6

[M+Na-2H]-

517.27829

213.6

[M]+

496.30307

212.2

[M]-

496.30417

212.2

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

(3b,16b,20r)-pregn-5-ene-3,16,20-triol 3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe