Diploptene (C30H50)

Structural Information

Molecular Formula

SMILES

CC(=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/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1

InChIKey

HHXYJYBYNZMZKX-PYQRSULMSA-N

Compound name

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

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]+	411.398546	207.2
[M+Na]+	433.380488	211.0
[M-H]-	409.383994	210.3
[M+NH4]+	428.425093	232.5
[M+K]+	449.354428	202.5
[M+H-H2O]+	393.388530	197.5
[M+HCOO]-	455.389471	208.0
[M+CH3COO]-	469.405121	212.7
[M+Na-2H]-	431.365936	202.4
[M]+	410.39072142	197.0
[M]-	410.39181858	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.398546

207.2

[M+Na]+

433.380488

211.0

[M-H]-

409.383994

210.3

[M+NH4]+

428.425093

232.5

[M+K]+

449.354428

202.5

[M+H-H2O]+

393.388530

197.5

[M+HCOO]-

455.389471

208.0

[M+CH3COO]-

469.405121

212.7

[M+Na-2H]-

431.365936

202.4

[M]+

410.39072142

197.0

[M]-

410.39181858

197.0

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

Diploptene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe