Estrapronicate (C27H31NO4)

Structural Information

Molecular Formula

SMILES

CCC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4OC(=O)C5=CN=CC=C5)C

InChI

InChI=1S/C27H31NO4/c1-3-25(29)31-19-7-9-20-17(15-19)6-8-22-21(20)12-13-27(2)23(22)10-11-24(27)32-26(30)18-5-4-14-28-16-18/h4-5,7,9,14-16,21-24H,3,6,8,10-13H2,1-2H3/t21-,22-,23+,24+,27+/m1/s1

InChIKey

FXMSQUVSUXBBAB-TXDQRGGKSA-N

Compound name

[(8R,9S,13S,14S,17S)-13-methyl-3-propanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pyridine-3-carboxylate

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]+	434.232576	207.7
[M+Na]+	456.214518	211.1
[M-H]-	432.218024	213.5
[M+NH4]+	451.259123	221.6
[M+K]+	472.188458	205.9
[M+H-H2O]+	416.222560	197.4
[M+HCOO]-	478.223501	217.4
[M+CH3COO]-	492.239151	214.4
[M+Na-2H]-	454.199966	205.6
[M]+	433.22475142	205.6
[M]-	433.22584858	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.232576

207.7

[M+Na]+

456.214518

211.1

[M-H]-

432.218024

213.5

[M+NH4]+

451.259123

221.6

[M+K]+

472.188458

205.9

[M+H-H2O]+

416.222560

197.4

[M+HCOO]-

478.223501

217.4

[M+CH3COO]-

492.239151

214.4

[M+Na-2H]-

454.199966

205.6

[M]+

433.22475142

205.6

[M]-

433.22584858

205.6

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

Estrapronicate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe