PubChemLite - Dalzanemdor (C27H43F3O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CC[C@@](C)(C(F)(F)F)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@](C4)(C)O)C)C

InChI

InChI=1S/C27H43F3O2/c1-17(10-13-26(5,32)27(28,29)30)20-8-9-21-19-7-6-18-16-23(2,31)14-15-24(18,3)22(19)11-12-25(20,21)4/h6,17,19-22,31-32H,7-16H2,1-5H3/t17-,19+,20-,21+,22+,23+,24+,25-,26+/m1/s1

InChIKey

BVBRUQYHUXKZMQ-JNVAYQLDSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

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]+	457.32878	218.2
[M+Na]+	479.31072	221.4
[M-H]-	455.31422	214.8
[M+NH4]+	474.35532	236.2
[M+K]+	495.28466	214.7
[M+H-H2O]+	439.31876	211.1
[M+HCOO]-	501.31970	215.9
[M+CH3COO]-	515.33535	232.1
[M+Na-2H]-	477.29617	215.7
[M]+	456.32095	208.0
[M]-	456.32205	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.32878

218.2

[M+Na]+

479.31072

221.4

[M-H]-

455.31422

214.8

[M+NH4]+

474.35532

236.2

[M+K]+

495.28466

214.7

[M+H-H2O]+

439.31876

211.1

[M+HCOO]-

501.31970

215.9

[M+CH3COO]-

515.33535

232.1

[M+Na-2H]-

477.29617

215.7

[M]+

456.32095

208.0

[M]-

456.32205

208.0

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

Dalzanemdor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe