PubChemLite - Deacetylmuldamine (C27H45NO2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@H](NC1)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O

InChI

InChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-30H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24+,25-,26-,27-/m0/s1

InChIKey

IRRHFODGOMSPEE-FIRKVUNCSA-N

Compound name

(3S,8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

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]+	416.35231	210.2
[M+Na]+	438.33425	210.7
[M-H]-	414.33775	210.6
[M+NH4]+	433.37885	225.5
[M+K]+	454.30819	203.1
[M+H-H2O]+	398.34229	202.0
[M+HCOO]-	460.34323	208.3
[M+CH3COO]-	474.35888	213.6
[M+Na-2H]-	436.31970	202.6
[M]+	415.34448	196.4
[M]-	415.34558	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.35231

210.2

[M+Na]+

438.33425

210.7

[M-H]-

414.33775

210.6

[M+NH4]+

433.37885

225.5

[M+K]+

454.30819

203.1

[M+H-H2O]+

398.34229

202.0

[M+HCOO]-

460.34323

208.3

[M+CH3COO]-

474.35888

213.6

[M+Na-2H]-

436.31970

202.6

[M]+

415.34448

196.4

[M]-

415.34558

196.4

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

Deacetylmuldamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe