PubChemLite - Sm-9 (C29H52N2O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2C(CC[C@H]3[C@@]2(CC[C@H](C3)O)C)C4[C@]1([C@H](CC4)C(C)CCC(=O)NCCCCN)C

InChI

InChI=1S/C29H52N2O2/c1-19(7-12-27(33)31-16-6-5-15-30)24-10-11-25-23-9-8-21-18-22(32)13-14-28(21,3)26(23)17-20(2)29(24,25)4/h19-26,32H,5-18,30H2,1-4H3,(H,31,33)/t19?,20-,21+,22+,23?,24+,25?,26?,28-,29+/m0/s1

InChIKey

DUKZIUWOSXIXPM-SECJQXSTSA-N

Compound name

N-(4-aminobutyl)-4-[(3R,5R,10S,12S,13R,17R)-3-hydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

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]+	461.41018	219.1
[M+Na]+	483.39212	217.7
[M-H]-	459.39562	218.9
[M+NH4]+	478.43672	234.6
[M+K]+	499.36606	211.5
[M+H-H2O]+	443.40016	212.7
[M+HCOO]-	505.40110	222.8
[M+CH3COO]-	519.41675	243.5
[M+Na-2H]-	481.37757	212.0
[M]+	460.40235	210.3
[M]-	460.40345	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.41018

219.1

[M+Na]+

483.39212

217.7

[M-H]-

459.39562

218.9

[M+NH4]+

478.43672

234.6

[M+K]+

499.36606

211.5

[M+H-H2O]+

443.40016

212.7

[M+HCOO]-

505.40110

222.8

[M+CH3COO]-

519.41675

243.5

[M+Na-2H]-

481.37757

212.0

[M]+

460.40235

210.3

[M]-

460.40345

210.3

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

Sm-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe