67490-00-0 (C34H54O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)OCC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)CC

InChI

InChI=1S/C34H54O4/c1-4-6-7-8-9-10-11-12-13-14-32(37)38-23-31(36)33-24(5-2)22-30-29-17-15-25-21-26(35)16-18-27(25)28(29)19-20-34(30,33)3/h21,24,27-30,33H,4-20,22-23H2,1-3H3/t24-,27+,28-,29-,30+,33-,34+/m1/s1

InChIKey

JOOLBCGLEHQEHM-LKOKKDIWSA-N

Compound name

[2-[(8R,9S,10R,13S,14S,16R,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dodecanoate

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]+	527.409476	240.1
[M+Na]+	549.391418	238.2
[M-H]-	525.394924	241.0
[M+NH4]+	544.436023	251.9
[M+K]+	565.365358	231.5
[M+H-H2O]+	509.399460	231.9
[M+HCOO]-	571.400401	244.2
[M+CH3COO]-	585.416051	253.0
[M+Na-2H]-	547.376866	230.1
[M]+	526.40165142	239.1
[M]-	526.40274858	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.409476

240.1

[M+Na]+

549.391418

238.2

[M-H]-

525.394924

241.0

[M+NH4]+

544.436023

251.9

[M+K]+

565.365358

231.5

[M+H-H2O]+

509.399460

231.9

[M+HCOO]-

571.400401

244.2

[M+CH3COO]-

585.416051

253.0

[M+Na-2H]-

547.376866

230.1

[M]+

526.40165142

239.1

[M]-

526.40274858

239.1

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

67490-00-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe