PubChemLite - Hopane-29-acetate (C32H54O2)

Structural Information

Molecular Formula

SMILES

CC(COC(=O)C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C

InChI

InChI=1S/C32H54O2/c1-21(20-34-22(2)33)23-12-17-29(5)24(23)13-18-31(7)26(29)10-11-27-30(6)16-9-15-28(3,4)25(30)14-19-32(27,31)8/h21,23-27H,9-20H2,1-8H3/t21?,23-,24+,25+,26-,27-,29+,30+,31-,32-/m1/s1

InChIKey

QSIMBUYUBYRBSU-ALPBESCQSA-N

Compound name

2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propyl acetate

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]+	471.41966	221.6
[M+Na]+	493.40160	224.0
[M-H]-	469.40510	224.0
[M+NH4]+	488.44620	244.3
[M+K]+	509.37554	217.3
[M+H-H2O]+	453.40964	212.7
[M+HCOO]-	515.41058	220.8
[M+CH3COO]-	529.42623	241.9
[M+Na-2H]-	491.38705	215.9
[M]+	470.41183	214.5
[M]-	470.41293	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.41966

221.6

[M+Na]+

493.40160

224.0

[M-H]-

469.40510

224.0

[M+NH4]+

488.44620

244.3

[M+K]+

509.37554

217.3

[M+H-H2O]+

453.40964

212.7

[M+HCOO]-

515.41058

220.8

[M+CH3COO]-

529.42623

241.9

[M+Na-2H]-

491.38705

215.9

[M]+

470.41183

214.5

[M]-

470.41293

214.5

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

Hopane-29-acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe