PubChemLite - 63042-23-9 (C26H36O4)

Structural Information

Molecular Formula

SMILES

CCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)CCC)C

InChI

InChI=1S/C26H36O4/c1-4-6-24(27)29-18-9-11-19-17(16-18)8-10-21-20(19)14-15-26(3)22(21)12-13-23(26)30-25(28)7-5-2/h9,11,16,20-23H,4-8,10,12-15H2,1-3H3/t20-,21-,22+,23+,26+/m1/s1

InChIKey

KCWOSNZFDYZBNP-IOCWQACJSA-N

Compound name

[(8R,9S,13S,14S,17S)-3-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate

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]+	413.26863	205.2
[M+Na]+	435.25057	208.0
[M-H]-	411.25407	208.8
[M+NH4]+	430.29517	222.1
[M+K]+	451.22451	203.2
[M+H-H2O]+	395.25861	197.8
[M+HCOO]-	457.25955	215.3
[M+CH3COO]-	471.27520	227.9
[M+Na-2H]-	433.23602	201.8
[M]+	412.26080	205.0
[M]-	412.26190	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.26863

205.2

[M+Na]+

435.25057

208.0

[M-H]-

411.25407

208.8

[M+NH4]+

430.29517

222.1

[M+K]+

451.22451

203.2

[M+H-H2O]+

395.25861

197.8

[M+HCOO]-

457.25955

215.3

[M+CH3COO]-

471.27520

227.9

[M+Na-2H]-

433.23602

201.8

[M]+

412.26080

205.0

[M]-

412.26190

205.0

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

63042-23-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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