PubChemLite - Ergosta-5,24(28),25-trien-3-ol (C28H44O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,20,22-26,29H,1,3,7-8,10-17H2,2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

InChIKey

ALRMOHDSPKRMGT-PXBBAZSNSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidenehept-6-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	397.34648	206.6
[M+Na]+	419.32842	207.4
[M-H]-	395.33192	207.7
[M+NH4]+	414.37302	225.3
[M+K]+	435.30236	200.0
[M+H-H2O]+	379.33646	200.2
[M+HCOO]-	441.33740	209.8
[M+CH3COO]-	455.35305	227.8
[M+Na-2H]-	417.31387	199.0
[M]+	396.33865	197.7
[M]-	396.33975	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.34648

206.6

[M+Na]+

419.32842

207.4

[M-H]-

395.33192

207.7

[M+NH4]+

414.37302

225.3

[M+K]+

435.30236

200.0

[M+H-H2O]+

379.33646

200.2

[M+HCOO]-

441.33740

209.8

[M+CH3COO]-

455.35305

227.8

[M+Na-2H]-

417.31387

199.0

[M]+

396.33865

197.7

[M]-

396.33975

197.7

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

Ergosta-5,24(28),25-trien-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe