PubChemLite - 108906-88-3 (C24H38O5)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C

InChI

InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h11,13,15-20,22,25-27H,4-10,12H2,1-3H3,(H,28,29)/t13-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

InChIKey

NKRVAQNWPRPQDK-SZHOAPCDSA-N

Compound name

(4R)-4-[(3S,7S,8R,9S,10R,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic 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]+	407.27918	201.3
[M+Na]+	429.26112	204.0
[M-H]-	405.26462	199.8
[M+NH4]+	424.30572	218.2
[M+K]+	445.23506	198.6
[M+H-H2O]+	389.26916	197.3
[M+HCOO]-	451.27010	202.8
[M+CH3COO]-	465.28575	220.9
[M+Na-2H]-	427.24657	196.6
[M]+	406.27135	194.6
[M]-	406.27245	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.27918

201.3

[M+Na]+

429.26112

204.0

[M-H]-

405.26462

199.8

[M+NH4]+

424.30572

218.2

[M+K]+

445.23506

198.6

[M+H-H2O]+

389.26916

197.3

[M+HCOO]-

451.27010

202.8

[M+CH3COO]-

465.28575

220.9

[M+Na-2H]-

427.24657

196.6

[M]+

406.27135

194.6

[M]-

406.27245

194.6

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

108906-88-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe