PubChemLite - Cevine (C27H43NO8)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@]6([C@@H](CC7)O)O)C)O)O)O)(C)O

InChI

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

InChIKey

MZHXYVMEVBEFAL-GVGRLPMFSA-N

Compound name

(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22R,23R,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-1,10,11,12,14,22,23-heptol

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	220.9
[M+Na]+	532.28808	227.4
[M-H]-	508.29158	217.2
[M+NH4]+	527.33268	241.9
[M+K]+	548.26202	221.4
[M+H-H2O]+	492.29612	214.2
[M+HCOO]-	554.29706	208.8
[M+CH3COO]-	568.31271	223.4
[M+Na-2H]-	530.27353	222.2
[M]+	509.29831	215.6
[M]-	509.29941	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.30614

220.9

[M+Na]+

532.28808

227.4

[M-H]-

508.29158

217.2

[M+NH4]+

527.33268

241.9

[M+K]+

548.26202

221.4

[M+H-H2O]+

492.29612

214.2

[M+HCOO]-

554.29706

208.8

[M+CH3COO]-

568.31271

223.4

[M+Na-2H]-

530.27353

222.2

[M]+

509.29831

215.6

[M]-

509.29941

215.6

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

Cevine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe