PubChemLite - 24-kdhvd3 (C27H42O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C

InChI

InChI=1S/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-24,28-29,31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,27-/m1/s1

InChIKey

BWFQMABKLLTETH-YGQRWWDYSA-N

Compound name

(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-one

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]+	431.31560	209.8
[M+Na]+	453.29754	209.9
[M-H]-	429.30104	210.4
[M+NH4]+	448.34214	222.3
[M+K]+	469.27148	203.6
[M+H-H2O]+	413.30558	205.6
[M+HCOO]-	475.30652	213.2
[M+CH3COO]-	489.32217	225.8
[M+Na-2H]-	451.28299	201.3
[M]+	430.30777	201.0
[M]-	430.30887	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.31560

209.8

[M+Na]+

453.29754

209.9

[M-H]-

429.30104

210.4

[M+NH4]+

448.34214

222.3

[M+K]+

469.27148

203.6

[M+H-H2O]+

413.30558

205.6

[M+HCOO]-

475.30652

213.2

[M+CH3COO]-

489.32217

225.8

[M+Na-2H]-

451.28299

201.3

[M]+

430.30777

201.0

[M]-

430.30887

201.0

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

24-kdhvd3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe