PubChemLite - 24-oh-thca (C27H44O5)

Structural Information

Molecular Formula

SMILES

C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

InChI

InChI=1S/C27H44O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h7,15,17-24,28-30H,5-6,8-14H2,1-4H3,(H,31,32)/b16-7+/t15-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1

InChIKey

VXQOOUCCLSSSSV-JUXNRBFSSA-N

Compound name

(E,6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

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]+	449.32616	213.6
[M+Na]+	471.30810	214.0
[M-H]-	447.31160	211.0
[M+NH4]+	466.35270	228.5
[M+K]+	487.28204	208.3
[M+H-H2O]+	431.31614	209.9
[M+HCOO]-	493.31708	211.7
[M+CH3COO]-	507.33273	229.8
[M+Na-2H]-	469.29355	205.5
[M]+	448.31833	205.1
[M]-	448.31943	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.32616

213.6

[M+Na]+

471.30810

214.0

[M-H]-

447.31160

211.0

[M+NH4]+

466.35270

228.5

[M+K]+

487.28204

208.3

[M+H-H2O]+

431.31614

209.9

[M+HCOO]-

493.31708

211.7

[M+CH3COO]-

507.33273

229.8

[M+Na-2H]-

469.29355

205.5

[M]+

448.31833

205.1

[M]-

448.31943

205.1

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

24-oh-thca

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe