Ns00117012 (C27H30NO6)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1)C5C(C(C(C(O5)C(=O)O)O)O)O

InChI

InChI=1S/C27H29NO6/c1-28(26-24(31)22(29)23(30)25(34-26)27(32)33)14-12-18(13-15-28)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11,22-26,29-31H,12-15H2,1H3/p+1

InChIKey

CQLKKFODLDAYGC-UHFFFAOYSA-O

Compound name

3,4,5-trihydroxy-6-[1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-ium-1-yl]oxane-2-carboxylic acid

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]+	465.214576	216.1
[M+Na]+	487.196518	218.6
[M-H]-	463.200024	221.8
[M+NH4]+	482.241123	221.8
[M+K]+	503.170458	212.8
[M+H-H2O]+	447.204560	209.7
[M+HCOO]-	509.205501	219.5
[M+CH3COO]-	523.221151	221.0
[M+Na-2H]-	485.181966	216.1
[M]+	464.20675142	205.4
[M]-	464.20784858	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.214576

216.1

[M+Na]+

487.196518

218.6

[M-H]-

463.200024

221.8

[M+NH4]+

482.241123

221.8

[M+K]+

503.170458

212.8

[M+H-H2O]+

447.204560

209.7

[M+HCOO]-

509.205501

219.5

[M+CH3COO]-

523.221151

221.0

[M+Na-2H]-

485.181966

216.1

[M]+

464.20675142

205.4

[M]-

464.20784858

205.4

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

Ns00117012

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe