PubChemLite - 29028-10-2 (C30H50O2)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](C[C@@H](C5(C)C)O)O)C)C)C

InChI

InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23-,24+,25+,27+,28+,29+,30-/m0/s1

InChIKey

SWEUJTWPRYKNNX-AXLUDCLJSA-N

Compound name

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

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]+	443.38835	212.2
[M+Na]+	465.37029	217.0
[M-H]-	441.37379	213.2
[M+NH4]+	460.41489	235.6
[M+K]+	481.34423	208.8
[M+H-H2O]+	425.37833	205.3
[M+HCOO]-	487.37927	210.2
[M+CH3COO]-	501.39492	217.2
[M+Na-2H]-	463.35574	207.5
[M]+	442.38052	203.1
[M]-	442.38162	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.38835

212.2

[M+Na]+

465.37029

217.0

[M-H]-

441.37379

213.2

[M+NH4]+

460.41489

235.6

[M+K]+

481.34423

208.8

[M+H-H2O]+

425.37833

205.3

[M+HCOO]-

487.37927

210.2

[M+CH3COO]-

501.39492

217.2

[M+Na-2H]-

463.35574

207.5

[M]+

442.38052

203.1

[M]-

442.38162

203.1

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

29028-10-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe