(3s,10s,13r,14r,17r)-17-[(e,5r)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol (C28H46O)

Structural Information

Molecular Formula

SMILES

C[C@@H](/C=C/C(C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C

InChI

InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,18-22,24-25,29H,9-17H2,1-6H3/b8-7+/t19-,20?,21?,22-,24+,25-,27-,28+/m0/s1

InChIKey

NBGSQCOKVDHDGJ-KSXCUGBTSA-N

Compound name

(3S,10S,13R,14R,17R)-17-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[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]+	399.362136	208.2
[M+Na]+	421.344078	208.8
[M-H]-	397.347584	209.4
[M+NH4]+	416.388683	227.1
[M+K]+	437.318018	202.1
[M+H-H2O]+	381.352120	201.8
[M+HCOO]-	443.353061	211.2
[M+CH3COO]-	457.368711	227.8
[M+Na-2H]-	419.329526	200.6
[M]+	398.35431142	199.9
[M]-	398.35540858	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.362136

208.2

[M+Na]+

421.344078

208.8

[M-H]-

397.347584

209.4

[M+NH4]+

416.388683

227.1

[M+K]+

437.318018

202.1

[M+H-H2O]+

381.352120

201.8

[M+HCOO]-

443.353061

211.2

[M+CH3COO]-

457.368711

227.8

[M+Na-2H]-

419.329526

200.6

[M]+

398.35431142

199.9

[M]-

398.35540858

199.9

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

(3s,10s,13r,14r,17r)-17-[(e,5r)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe