PubChemLite - 5b-cyprinol sulfate (C27H48O8S)

Structural Information

Molecular Formula

SMILES

CC(CCCC(CO)COS(=O)(=O)O)C1CCC2[C@@]1([C@@H](CC3C2[C@@H](CC4[C@@]3(CC[C@H](C4)O)C)O)O)C

InChI

InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16?,17?,18?,19-,20?,21?,22?,23-,24-,25?,26+,27-/m1/s1

InChIKey

KAOLEMQCYWHOJQ-UQACNIHJSA-N

Compound name

[2-(hydroxymethyl)-6-[(3R,7R,10S,12R,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate

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]+	533.31428	221.8
[M+Na]+	555.29622	220.1
[M-H]-	531.29972	216.3
[M+NH4]+	550.34082	232.6
[M+K]+	571.27016	217.1
[M+H-H2O]+	515.30426	220.2
[M+HCOO]-	577.30520	213.6
[M+CH3COO]-	591.32085	238.5
[M+Na-2H]-	553.28167	219.4
[M]+	532.30645	220.0
[M]-	532.30755	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.31428

221.8

[M+Na]+

555.29622

220.1

[M-H]-

531.29972

216.3

[M+NH4]+

550.34082

232.6

[M+K]+

571.27016

217.1

[M+H-H2O]+

515.30426

220.2

[M+HCOO]-

577.30520

213.6

[M+CH3COO]-

591.32085

238.5

[M+Na-2H]-

553.28167

219.4

[M]+

532.30645

220.0

[M]-

532.30755

220.0

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

5b-cyprinol sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe