PubChemLite - Einecs 264-259-3 (C28H48N2S)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)SC(=N)N)C)C

InChI

InChI=1S/C28H48N2S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-26(29)30)13-15-27(20,4)25(22)14-16-28(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H3,29,30)/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1

InChIKey

TVHARYBPHHUEHF-JDTILAPWSA-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] carbamimidothioate

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]+	445.36110	209.8
[M+Na]+	467.34304	209.0
[M-H]-	443.34654	210.6
[M+NH4]+	462.38764	227.1
[M+K]+	483.31698	202.9
[M+H-H2O]+	427.35108	203.9
[M+HCOO]-	489.35202	210.6
[M+CH3COO]-	503.36767	240.9
[M+Na-2H]-	465.32849	203.5
[M]+	444.35327	203.2
[M]-	444.35437	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.36110

209.8

[M+Na]+

467.34304

209.0

[M-H]-

443.34654

210.6

[M+NH4]+

462.38764

227.1

[M+K]+

483.31698

202.9

[M+H-H2O]+

427.35108

203.9

[M+HCOO]-

489.35202

210.6

[M+CH3COO]-

503.36767

240.9

[M+Na-2H]-

465.32849

203.5

[M]+

444.35327

203.2

[M]-

444.35437

203.2

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

Einecs 264-259-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe