PubChemLite - 115076-72-7 (C27H43NO8)

Structural Information

Molecular Formula

SMILES

CC(C(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O)N4CCOCC4

InChI

InChI=1S/C27H43NO8/c1-8-24(5)15-18(30)27(33)25(6)17(29)9-10-23(3,4)20(25)19(31)21(26(27,7)36-24)35-22(32)16(2)28-11-13-34-14-12-28/h8,16-17,19-21,29,31,33H,1,9-15H2,2-7H3

InChIKey

CRVYEMXSQNKCDF-UHFFFAOYSA-N

Compound name

(3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl) 2-morpholin-4-ylpropanoate

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	214.5
[M+Na]+	532.28808	218.4
[M-H]-	508.29158	216.2
[M+NH4]+	527.33268	226.6
[M+K]+	548.26202	219.6
[M+H-H2O]+	492.29612	208.9
[M+HCOO]-	554.29706	211.1
[M+CH3COO]-	568.31271	241.1
[M+Na-2H]-	530.27353	214.9
[M]+	509.29831	212.4
[M]-	509.29941	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.30614

214.5

[M+Na]+

532.28808

218.4

[M-H]-

508.29158

216.2

[M+NH4]+

527.33268

226.6

[M+K]+

548.26202

219.6

[M+H-H2O]+

492.29612

208.9

[M+HCOO]-

554.29706

211.1

[M+CH3COO]-

568.31271

241.1

[M+Na-2H]-

530.27353

214.9

[M]+

509.29831

212.4

[M]-

509.29941

212.4

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

115076-72-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe