PubChemLite - Diplopterol (C30H52O)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H]([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(C)(C)O

InChI

InChI=1S/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1

InChIKey

PNJBOAVCVAVRGR-UDCAXGDQSA-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]propan-2-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]+	429.40910	212.9
[M+Na]+	451.39104	216.8
[M-H]-	427.39454	214.8
[M+NH4]+	446.43564	237.2
[M+K]+	467.36498	209.1
[M+H-H2O]+	411.39908	204.6
[M+HCOO]-	473.40002	211.7
[M+CH3COO]-	487.41567	218.0
[M+Na-2H]-	449.37649	211.0
[M]+	428.40127	203.9
[M]-	428.40237	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.40910

212.9

[M+Na]+

451.39104

216.8

[M-H]-

427.39454

214.8

[M+NH4]+

446.43564

237.2

[M+K]+

467.36498

209.1

[M+H-H2O]+

411.39908

204.6

[M+HCOO]-

473.40002

211.7

[M+CH3COO]-

487.41567

218.0

[M+Na-2H]-

449.37649

211.0

[M]+

428.40127

203.9

[M]-

428.40237

203.9

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

Diplopterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe