PubChemLite - 1253-84-5 (C27H48O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C

InChI

InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1

InChIKey

YMMFNKXZULYSOQ-RUXQDQFYSA-N

Compound name

(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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]+	421.36763	211.2
[M+Na]+	443.34957	212.4
[M-H]-	419.35307	209.9
[M+NH4]+	438.39417	230.0
[M+K]+	459.32351	206.2
[M+H-H2O]+	403.35761	206.3
[M+HCOO]-	465.35855	211.1
[M+CH3COO]-	479.37420	226.5
[M+Na-2H]-	441.33502	205.1
[M]+	420.35980	203.3
[M]-	420.36090	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.36763

211.2

[M+Na]+

443.34957

212.4

[M-H]-

419.35307

209.9

[M+NH4]+

438.39417

230.0

[M+K]+

459.32351

206.2

[M+H-H2O]+

403.35761

206.3

[M+HCOO]-

465.35855

211.1

[M+CH3COO]-

479.37420

226.5

[M+Na-2H]-

441.33502

205.1

[M]+

420.35980

203.3

[M]-

420.36090

203.3

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

1253-84-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe