PubChemLite - 153363-57-6 (C25H34O5)

Structural Information

Molecular Formula

SMILES

CCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=C3CCC5(C4)OCCO5)C)OC(=O)C

InChI

InChI=1S/C25H34O5/c1-4-22(27)25(30-16(2)26)12-9-21-20-6-5-17-15-24(28-13-14-29-24)11-8-18(17)19(20)7-10-23(21,25)3/h7,20-21H,4-6,8-15H2,1-3H3/t20-,21+,23+,25+/m1/s1

InChIKey

RIORHOMMERUBHE-RLOMUNTMSA-N

Compound name

[(8S,13S,14S,17R)-13-methyl-17-propanoylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate

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]+	415.24791	201.5
[M+Na]+	437.22985	205.5
[M-H]-	413.23335	208.6
[M+NH4]+	432.27445	221.1
[M+K]+	453.20379	203.1
[M+H-H2O]+	397.23789	195.6
[M+HCOO]-	459.23883	207.9
[M+CH3COO]-	473.25448	209.3
[M+Na-2H]-	435.21530	199.8
[M]+	414.24008	199.1
[M]-	414.24118	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.24791

201.5

[M+Na]+

437.22985

205.5

[M-H]-

413.23335

208.6

[M+NH4]+

432.27445

221.1

[M+K]+

453.20379

203.1

[M+H-H2O]+

397.23789

195.6

[M+HCOO]-

459.23883

207.9

[M+CH3COO]-

473.25448

209.3

[M+Na-2H]-

435.21530

199.8

[M]+

414.24008

199.1

[M]-

414.24118

199.1

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

153363-57-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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