PubChemLite - 17(20)-dehydrocryptogenin (C27H40O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H40O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16,19-22,28-29H,5,7-15H2,1-4H3/b25-17+/t16-,19+,20-,21+,22+,26+,27+/m1/s1

InChIKey

LHUOFJIUXKOLAO-YKXPSBIHSA-N

Compound name

(3S,8R,9S,10R,13S,14S,17Z)-3-hydroxy-17-[(6R)-7-hydroxy-6-methyl-3-oxoheptan-2-ylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-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]+	429.29994	208.9
[M+Na]+	451.28188	210.5
[M-H]-	427.28538	209.1
[M+NH4]+	446.32648	225.7
[M+K]+	467.25582	204.5
[M+H-H2O]+	411.28992	203.7
[M+HCOO]-	473.29086	211.5
[M+CH3COO]-	487.30651	229.1
[M+Na-2H]-	449.26733	202.3
[M]+	428.29211	202.4
[M]-	428.29321	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.29994

208.9

[M+Na]+

451.28188

210.5

[M-H]-

427.28538

209.1

[M+NH4]+

446.32648

225.7

[M+K]+

467.25582

204.5

[M+H-H2O]+

411.28992

203.7

[M+HCOO]-

473.29086

211.5

[M+CH3COO]-

487.30651

229.1

[M+Na-2H]-

449.26733

202.3

[M]+

428.29211

202.4

[M]-

428.29321

202.4

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

17(20)-dehydrocryptogenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe