PubChemLite - Schembl26642219 (C27H44O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C[C@@]1([C@H](C=C3[C@@H]2CC[C@]4(C3=CC[C@@H]4[C@](C)(CCCC(C)(C)O)O)C)O)O)O

InChI

InChI=1S/C27H44O5/c1-23(2,30)11-6-12-26(5,31)21-8-7-19-18-15-22(29)27(32)16-17(28)9-14-25(27,4)20(18)10-13-24(19,21)3/h7,15,17,20-22,28-32H,6,8-14,16H2,1-5H3/t17-,20-,21-,22-,24-,25+,26-,27-/m0/s1

InChIKey

SPQADBMKWOFZEK-XWTZGSRKSA-N

Compound name

(3S,5R,6S,9S,10R,13R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthrene-3,5,6-triol

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	215.3
[M+Na]+	471.30810	218.5
[M-H]-	447.31160	212.6
[M+NH4]+	466.35270	232.0
[M+K]+	487.28204	212.9
[M+H-H2O]+	431.31614	212.4
[M+HCOO]-	493.31708	214.4
[M+CH3COO]-	507.33273	225.3
[M+Na-2H]-	469.29355	217.1
[M]+	448.31833	210.9
[M]-	448.31943	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.32616

215.3

[M+Na]+

471.30810

218.5

[M-H]-

447.31160

212.6

[M+NH4]+

466.35270

232.0

[M+K]+

487.28204

212.9

[M+H-H2O]+

431.31614

212.4

[M+HCOO]-

493.31708

214.4

[M+CH3COO]-

507.33273

225.3

[M+Na-2H]-

469.29355

217.1

[M]+

448.31833

210.9

[M]-

448.31943

210.9

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

Schembl26642219

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe