PubChemLite - Sm-27 (C30H56N4O2)

Structural Information

Molecular Formula

SMILES

CC(CCC(=O)NCCNCCNCCN)[C@H]1CCC2[C@@]1(CCC3C2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C

InChI

InChI=1S/C30H56N4O2/c1-21(4-9-28(36)34-19-18-33-17-16-32-15-14-31)25-7-8-26-24-6-5-22-20-23(35)10-12-29(22,2)27(24)11-13-30(25,26)3/h21-27,32-33,35H,4-20,31H2,1-3H3,(H,34,36)/t21?,22-,23-,24?,25-,26?,27?,29+,30-/m1/s1

InChIKey

PGUNLBUELRAXEJ-IALXPZHFSA-N

Compound name

N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-4-[(3R,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-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]+	505.44762	220.6
[M+Na]+	527.42956	216.2
[M-H]-	503.43306	219.4
[M+NH4]+	522.47416	233.2
[M+K]+	543.40350	210.9
[M+H-H2O]+	487.43760	213.5
[M+HCOO]-	549.43854	226.2
[M+CH3COO]-	563.45419	255.7
[M+Na-2H]-	525.41501	216.3
[M]+	504.43979	210.9
[M]-	504.44089	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.44762

220.6

[M+Na]+

527.42956

216.2

[M-H]-

503.43306

219.4

[M+NH4]+

522.47416

233.2

[M+K]+

543.40350

210.9

[M+H-H2O]+

487.43760

213.5

[M+HCOO]-

549.43854

226.2

[M+CH3COO]-

563.45419

255.7

[M+Na-2H]-

525.41501

216.3

[M]+

504.43979

210.9

[M]-

504.44089

210.9

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

Sm-27

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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