Schembl26642683 (C27H46O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C

InChI

InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3/t17-,18+,19+,20-,21+,22+,23-,24-,25-,26-,27+/m1/s1

InChIKey

VRUIMLWPEVMXGZ-GJTDYMMHSA-N

Compound name

(3S,5R,6R,8S,9S,10R,11S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11-tetrol

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]+	435.346876	212.2
[M+Na]+	457.328818	214.2
[M-H]-	433.332324	209.9
[M+NH4]+	452.373423	230.0
[M+K]+	473.302758	207.6
[M+H-H2O]+	417.336860	208.5
[M+HCOO]-	479.337801	211.0
[M+CH3COO]-	493.353451	226.8
[M+Na-2H]-	455.314266	206.0
[M]+	434.33905142	204.0
[M]-	434.34014858	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.346876

212.2

[M+Na]+

457.328818

214.2

[M-H]-

433.332324

209.9

[M+NH4]+

452.373423

230.0

[M+K]+

473.302758

207.6

[M+H-H2O]+

417.336860

208.5

[M+HCOO]-

479.337801

211.0

[M+CH3COO]-

493.353451

226.8

[M+Na-2H]-

455.314266

206.0

[M]+

434.33905142

204.0

[M]-

434.34014858

204.0

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

Schembl26642683

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe