PubChemLite - 41329-01-5 (C35H60O2)

Structural Information

Molecular Formula

SMILES

CCCCC(CC)C(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

InChI

InChI=1S/C35H60O2/c1-8-10-14-26(9-2)33(36)37-28-19-21-34(6)27(23-28)15-16-29-31-18-17-30(25(5)13-11-12-24(3)4)35(31,7)22-20-32(29)34/h15,24-26,28-32H,8-14,16-23H2,1-7H3/t25-,26?,28+,29+,30-,31+,32+,34+,35-/m1/s1

InChIKey

MOWZDRPKXFFKDM-MTYNKIQNSA-N

Compound name

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-ethylhexanoate

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]+	513.46663	241.0
[M+Na]+	535.44857	238.3
[M-H]-	511.45207	241.7
[M+NH4]+	530.49317	255.4
[M+K]+	551.42251	232.2
[M+H-H2O]+	495.45661	233.4
[M+HCOO]-	557.45755	242.0
[M+CH3COO]-	571.47320	252.9
[M+Na-2H]-	533.43402	229.3
[M]+	512.45880	237.4
[M]-	512.45990	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.46663

241.0

[M+Na]+

535.44857

238.3

[M-H]-

511.45207

241.7

[M+NH4]+

530.49317

255.4

[M+K]+

551.42251

232.2

[M+H-H2O]+

495.45661

233.4

[M+HCOO]-

557.45755

242.0

[M+CH3COO]-

571.47320

252.9

[M+Na-2H]-

533.43402

229.3

[M]+

512.45880

237.4

[M]-

512.45990

237.4

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

41329-01-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe