PubChemLite - Chembl468450 (C31H48O3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(CC[C@@H]3[C@@]2(C[C@H]([C@@H](C3(C)C)O)O)C)C4=C1[C@H](C[C@@H]4OC)[C@H](C)CCC(=C)C(C)C

InChI

InChI=1S/C31H48O3/c1-17(2)18(3)10-11-19(4)22-15-25(34-9)28-21-12-13-26-30(6,7)29(33)24(32)16-31(26,8)23(21)14-20(5)27(22)28/h14,17,19,22,24-26,29,32-33H,3,10-13,15-16H2,1-2,4-9H3/t19-,22-,24-,25+,26+,29+,31-/m1/s1

InChIKey

BXCRKUNRRNCNNC-WEKIXPIHSA-N

Compound name

(2R,3R,5R,10S,15S,17R)-15-methoxy-4,4,10,12-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3-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]+	469.36763	220.4
[M+Na]+	491.34957	224.3
[M-H]-	467.35307	221.9
[M+NH4]+	486.39417	236.8
[M+K]+	507.32351	218.2
[M+H-H2O]+	451.35761	215.5
[M+HCOO]-	513.35855	224.0
[M+CH3COO]-	527.37420	243.5
[M+Na-2H]-	489.33502	211.9
[M]+	468.35980	219.3
[M]-	468.36090	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.36763

220.4

[M+Na]+

491.34957

224.3

[M-H]-

467.35307

221.9

[M+NH4]+

486.39417

236.8

[M+K]+

507.32351

218.2

[M+H-H2O]+

451.35761

215.5

[M+HCOO]-

513.35855

224.0

[M+CH3COO]-

527.37420

243.5

[M+Na-2H]-

489.33502

211.9

[M]+

468.35980

219.3

[M]-

468.36090

219.3

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

Chembl468450

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe