PubChemLite - Lanosterol, 24-bromo- (C30H49BrO)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=C(C)C)Br)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C

InChI

InChI=1S/C30H49BrO/c1-19(2)24(31)11-9-20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h20-21,25-26,32H,9-18H2,1-8H3/t20-,21-,25+,26+,28-,29-,30+/m1/s1

InChIKey

YTCLFXLQRKNAIL-VKNYQHFBSA-N

Compound name

(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-bromo-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-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]+	505.30398	224.4
[M+Na]+	527.28592	230.1
[M-H]-	503.28942	228.5
[M+NH4]+	522.33052	246.5
[M+K]+	543.25986	216.5
[M+H-H2O]+	487.29396	225.4
[M+HCOO]-	549.29490	225.4
[M+CH3COO]-	563.31055	240.1
[M+Na-2H]-	525.27137	218.9
[M]+	504.29615	237.2
[M]-	504.29725	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.30398

224.4

[M+Na]+

527.28592

230.1

[M-H]-

503.28942

228.5

[M+NH4]+

522.33052

246.5

[M+K]+

543.25986

216.5

[M+H-H2O]+

487.29396

225.4

[M+HCOO]-

549.29490

225.4

[M+CH3COO]-

563.31055

240.1

[M+Na-2H]-

525.27137

218.9

[M]+

504.29615

237.2

[M]-

504.29725

237.2

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

Lanosterol, 24-bromo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe