PubChemLite - Cevagenine (C27H43NO8)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@H]2[C@@](C3([C@H](CC4([C@@H]5CC[C@H]6C(=O)[C@H](CC[C@@]6(C5(CC4(C3CN2C1)O)O)C)O)O)O)O)(C)O

InChI

InChI=1S/C27H43NO8/c1-14-4-7-19-23(3,32)27(36)18(12-28(19)11-14)26(35)13-25(34)17(24(26,33)10-20(27)30)6-5-15-21(31)16(29)8-9-22(15,25)2/h14-20,29-30,32-36H,4-13H2,1-3H3/t14-,15-,16-,17-,18?,19-,20-,22-,23+,24?,25?,26?,27?/m0/s1

InChIKey

BPPPYIAMTVHQOI-DAUJUHJQSA-N

Compound name

(6S,9S,10R,12S,15R,18R,20S,23S)-1,10,11,12,14,20,24-heptahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-19-one

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]+	510.30614	225.5
[M+Na]+	532.28808	231.3
[M-H]-	508.29158	220.2
[M+NH4]+	527.33268	243.8
[M+K]+	548.26202	225.3
[M+H-H2O]+	492.29612	219.4
[M+HCOO]-	554.29706	214.1
[M+CH3COO]-	568.31271	227.3
[M+Na-2H]-	530.27353	225.8
[M]+	509.29831	217.1
[M]-	509.29941	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.30614

225.5

[M+Na]+

532.28808

231.3

[M-H]-

508.29158

220.2

[M+NH4]+

527.33268

243.8

[M+K]+

548.26202

225.3

[M+H-H2O]+

492.29612

219.4

[M+HCOO]-

554.29706

214.1

[M+CH3COO]-

568.31271

227.3

[M+Na-2H]-

530.27353

225.8

[M]+

509.29831

217.1

[M]-

509.29941

217.1

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

Cevagenine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe