PubChemLite - 2-methyl-hopane-17beta,21beta-homohopanol (C32H56O)

Structural Information

Molecular Formula

SMILES

CC1C[C@@]2(C3CCC4[C@]5(CCC(C5CC[C@]4([C@@]3(CCC2C(C1)(C)C)C)C)C(C)CCO)C)C

InChI

InChI=1S/C32H56O/c1-21-19-28(3,4)25-13-17-32(8)27(30(25,6)20-21)10-9-26-29(5)15-11-23(22(2)14-18-33)24(29)12-16-31(26,32)7/h21-27,33H,9-20H2,1-8H3/t21?,22?,23?,24?,25?,26?,27?,29-,30-,31+,32+/m0/s1

InChIKey

FTXJLYQOMVYDFG-BAEAMZJOSA-N

Compound name

3-[(5aR,5bR,11aS,13bS)-5a,5b,8,8,10,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]butan-1-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]+	457.44038	219.1
[M+Na]+	479.42232	222.1
[M-H]-	455.42582	220.6
[M+NH4]+	474.46692	242.2
[M+K]+	495.39626	214.0
[M+H-H2O]+	439.43036	210.3
[M+HCOO]-	501.43130	217.5
[M+CH3COO]-	515.44695	223.3
[M+Na-2H]-	477.40777	213.2
[M]+	456.43255	210.6
[M]-	456.43365	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.44038

219.1

[M+Na]+

479.42232

222.1

[M-H]-

455.42582

220.6

[M+NH4]+

474.46692

242.2

[M+K]+

495.39626

214.0

[M+H-H2O]+

439.43036

210.3

[M+HCOO]-

501.43130

217.5

[M+CH3COO]-

515.44695

223.3

[M+Na-2H]-

477.40777

213.2

[M]+

456.43255

210.6

[M]-

456.43365

210.6

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

2-methyl-hopane-17beta,21beta-homohopanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe