74332-34-6 (C25H36O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3(CC1=CC[C@@H]4[C@@H]2C(=O)C[C@]5([C@H]4CC[C@@]5(C6(OCCO6)C)O)C)OCCO3

InChI

InChI=1S/C25H36O6/c1-21-8-9-24(30-12-13-31-24)14-16(21)4-5-17-18-6-7-25(27,23(3)28-10-11-29-23)22(18,2)15-19(26)20(17)21/h4,17-18,20,27H,5-15H2,1-3H3/t17-,18-,20+,21-,22-,25+/m0/s1

InChIKey

GTRHCQDQZKVVMS-ABRRPEOJSA-N

Compound name

(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one

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]+	433.258476	196.8
[M+Na]+	455.240418	203.0
[M-H]-	431.243924	207.1
[M+NH4]+	450.285023	217.6
[M+K]+	471.214358	201.8
[M+H-H2O]+	415.248460	193.1
[M+HCOO]-	477.249401	199.9
[M+CH3COO]-	491.265051	205.2
[M+Na-2H]-	453.225866	196.4
[M]+	432.25065142	193.8
[M]-	432.25174858	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.258476

196.8

[M+Na]+

455.240418

203.0

[M-H]-

431.243924

207.1

[M+NH4]+

450.285023

217.6

[M+K]+

471.214358

201.8

[M+H-H2O]+

415.248460

193.1

[M+HCOO]-

477.249401

199.9

[M+CH3COO]-

491.265051

205.2

[M+Na-2H]-

453.225866

196.4

[M]+

432.25065142

193.8

[M]-

432.25174858

193.8

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

74332-34-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe