PubChemLite - Sm-5 (C28H50N4O2)

Structural Information

Molecular Formula

SMILES

CC([C@H]1CC[C@@H]2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)O)C)C)C(=O)NCCNCCNCCN

InChI

InChI=1S/C28H50N4O2/c1-19(26(34)32-17-16-31-15-14-30-13-12-29)23-6-7-24-22-5-4-20-18-21(33)8-10-27(20,2)25(22)9-11-28(23,24)3/h4,19,21-25,30-31,33H,5-18,29H2,1-3H3,(H,32,34)/t19?,21?,22?,23-,24+,25?,27+,28-/m1/s1

InChIKey

HFDDEJOCVUJVFS-FWXIYCDZSA-N

Compound name

N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2-[(10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide

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]+	475.40065	212.3
[M+Na]+	497.38259	209.8
[M-H]-	473.38609	212.1
[M+NH4]+	492.42719	226.3
[M+K]+	513.35653	204.7
[M+H-H2O]+	457.39063	205.4
[M+HCOO]-	519.39157	220.2
[M+CH3COO]-	533.40722	249.6
[M+Na-2H]-	495.36804	209.8
[M]+	474.39282	203.5
[M]-	474.39392	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.40065

212.3

[M+Na]+

497.38259

209.8

[M-H]-

473.38609

212.1

[M+NH4]+

492.42719

226.3

[M+K]+

513.35653

204.7

[M+H-H2O]+

457.39063

205.4

[M+HCOO]-

519.39157

220.2

[M+CH3COO]-

533.40722

249.6

[M+Na-2H]-

495.36804

209.8

[M]+

474.39282

203.5

[M]-

474.39392

203.5

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

Sm-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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