PubChemLite - Rubranine (C25H26O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@H]3[C@H](C1)C4=C(O2)C=C(C(=C4OC3(C)C)C(=O)/C=C/C5=CC=CC=C5)O

InChI

InChI=1S/C25H26O4/c1-24(2)17-11-12-25(3)14-16(17)21-20(28-25)13-19(27)22(23(21)29-24)18(26)10-9-15-7-5-4-6-8-15/h4-10,13,16-17,27H,11-12,14H2,1-3H3/b10-9+/t16-,17-,25+/m0/s1

InChIKey

JBBGZRUAGCHOGS-PLZINWHGSA-N

Compound name

(E)-1-[(1R,4S,13S)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-3-phenylprop-2-en-1-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]+	391.19038	194.6
[M+Na]+	413.17232	200.6
[M-H]-	389.17582	199.7
[M+NH4]+	408.21692	210.1
[M+K]+	429.14626	197.5
[M+H-H2O]+	373.18036	184.4
[M+HCOO]-	435.18130	201.4
[M+CH3COO]-	449.19695	202.6
[M+Na-2H]-	411.15777	199.4
[M]+	390.18255	195.8
[M]-	390.18365	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.19038

194.6

[M+Na]+

413.17232

200.6

[M-H]-

389.17582

199.7

[M+NH4]+

408.21692

210.1

[M+K]+

429.14626

197.5

[M+H-H2O]+

373.18036

184.4

[M+HCOO]-

435.18130

201.4

[M+CH3COO]-

449.19695

202.6

[M+Na-2H]-

411.15777

199.4

[M]+

390.18255

195.8

[M]-

390.18365

195.8

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

Rubranine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe