PubChemLite - 53-40-7 (C25H41NO3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C

InChI

InChI=1S/C25H41NO3/c1-16(27)19-6-7-20-18-5-4-17-14-23(28)22(26-10-12-29-13-11-26)15-25(17,3)21(18)8-9-24(19,20)2/h17-23,28H,4-15H2,1-3H3/t17-,18-,19+,20-,21-,22-,23-,24+,25-/m0/s1

InChIKey

VXJUXGFZTAASGS-NDSOISQZSA-N

Compound name

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

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]+	404.31593	203.5
[M+Na]+	426.29787	204.1
[M+NH4]+	421.34247	206.8
[M+K]+	442.27181	218.8
[M-H]-	402.30137	199.6
[M+Na-2H]-	424.28332	194.5
[M]+	403.30810	203.3
[M]-	403.30920	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.31593

203.5

[M+Na]+

426.29787

204.1

[M+NH4]+

421.34247

206.8

[M+K]+

442.27181

218.8

[M-H]-

402.30137

199.6

[M+Na-2H]-

424.28332

194.5

[M]+

403.30810

203.3

[M]-

403.30920

208.2

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

53-40-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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