Bryosigenin (C30H48O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C

InChI

InChI=1S/C30H48O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-23,31,34H,9,11-17H2,1-8H3/t18-,19-,21-,22+,23+,28+,29-,30+/m1/s1

InChIKey

UNBQODJTAQAIKF-CQZLHBLCSA-N

Compound name

(3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

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]+	473.362536	216.5
[M+Na]+	495.344478	220.6
[M-H]-	471.347984	217.2
[M+NH4]+	490.389083	236.1
[M+K]+	511.318418	215.4
[M+H-H2O]+	455.352520	213.1
[M+HCOO]-	517.353461	217.4
[M+CH3COO]-	531.369111	239.2
[M+Na-2H]-	493.329926	214.0
[M]+	472.35471142	213.8
[M]-	472.35580858	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.362536

216.5

[M+Na]+

495.344478

220.6

[M-H]-

471.347984

217.2

[M+NH4]+

490.389083

236.1

[M+K]+

511.318418

215.4

[M+H-H2O]+

455.352520

213.1

[M+HCOO]-

517.353461

217.4

[M+CH3COO]-

531.369111

239.2

[M+Na-2H]-

493.329926

214.0

[M]+

472.35471142

213.8

[M]-

472.35580858

213.8

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

Bryosigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe