PubChemLite - Delta7-avenasterol (C29H48O)

Structural Information

Molecular Formula

SMILES

C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)\C(C)C

InChI

InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7-/t20-,22+,23+,25-,26+,27+,28+,29-/m1/s1

InChIKey

MCWVPSBQQXUCTB-OQTIOYDCSA-N

Compound name

(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-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]+	413.37778	211.5
[M+Na]+	435.35972	218.0
[M+NH4]+	430.40432	222.8
[M+K]+	451.33366	208.1
[M-H]-	411.36322	213.5
[M+Na-2H]-	433.34517	210.9
[M]+	412.36995	213.1
[M]-	412.37105	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.37778

211.5

[M+Na]+

435.35972

218.0

[M+NH4]+

430.40432

222.8

[M+K]+

451.33366

208.1

[M-H]-

411.36322

213.5

[M+Na-2H]-

433.34517

210.9

[M]+

412.36995

213.1

[M]-

412.37105

213.1

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

Delta7-avenasterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe