PubChemLite - 64284-64-6 (C29H46O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC=C(C)C)[C@H]1CC=C2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C

InChI

InChI=1S/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1

InChIKey

LFQXEZVYNCBVDO-PBJLWWPKSA-N

Compound name

(3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-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]+	411.36214	208.7
[M+Na]+	433.34408	216.9
[M+NH4]+	428.38868	221.6
[M+K]+	449.31802	204.7
[M-H]-	409.34758	211.1
[M+Na-2H]-	431.32953	210.7
[M]+	410.35431	211.0
[M]-	410.35541	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.36214

208.7

[M+Na]+

433.34408

216.9

[M+NH4]+

428.38868

221.6

[M+K]+

449.31802

204.7

[M-H]-

409.34758

211.1

[M+Na-2H]-

431.32953

210.7

[M]+

410.35431

211.0

[M]-

410.35541

211.0

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

64284-64-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe