PubChemLite - Pregnene saponin (C26H40O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3C(C1CC[C@@H]2C=C)CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C

InChI

InChI=1S/C26H40O5/c1-4-15-6-8-19-18-7-5-16-13-17(31-24-23(29)22(28)21(27)14-30-24)9-11-26(16,3)20(18)10-12-25(15,19)2/h4-5,15,17-24,27-29H,1,6-14H2,2-3H3/t15-,17-,18?,19?,20?,21+,22-,23+,24-,25+,26-/m0/s1

InChIKey

CJBWTAWVUJOREK-LQPDMWHBSA-N

Compound name

(2S,3R,4S,5R)-2-[[(3S,10R,13R,17R)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]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]+	433.29485	207.4
[M+Na]+	455.27679	209.6
[M-H]-	431.28029	210.4
[M+NH4]+	450.32139	222.2
[M+K]+	471.25073	204.4
[M+H-H2O]+	415.28483	200.6
[M+HCOO]-	477.28577	207.8
[M+CH3COO]-	491.30142	212.4
[M+Na-2H]-	453.26224	203.0
[M]+	432.28702	198.5
[M]-	432.28812	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.29485

207.4

[M+Na]+

455.27679

209.6

[M-H]-

431.28029

210.4

[M+NH4]+

450.32139

222.2

[M+K]+

471.25073

204.4

[M+H-H2O]+

415.28483

200.6

[M+HCOO]-

477.28577

207.8

[M+CH3COO]-

491.30142

212.4

[M+Na-2H]-

453.26224

203.0

[M]+

432.28702

198.5

[M]-

432.28812

198.5

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

Pregnene saponin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe