Cafamarine (C26H36O10)

Structural Information

Molecular Formula

SMILES

C1CC2C3(CCC4C2(CC(=O)C5=C4C=CO5)CO)CC1C(C3)(COC6C(C(C(C(O6)CO)O)O)O)O

InChI

InChI=1S/C26H36O10/c27-9-17-19(30)20(31)21(32)23(36-17)35-12-26(33)10-24-5-3-15-14-4-6-34-22(14)16(29)8-25(15,11-28)18(24)2-1-13(26)7-24/h4,6,13,15,17-21,23,27-28,30-33H,1-3,5,7-12H2

InChIKey

TXMUQQBIIGAMBQ-UHFFFAOYSA-N

Compound name

17-hydroxy-12-(hydroxymethyl)-17-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-10-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]+	509.238106	212.4
[M+Na]+	531.220048	215.1
[M-H]-	507.223554	213.2
[M+NH4]+	526.264653	225.2
[M+K]+	547.193988	212.9
[M+H-H2O]+	491.228090	208.6
[M+HCOO]-	553.229031	208.3
[M+CH3COO]-	567.244681	216.4
[M+Na-2H]-	529.205496	211.9
[M]+	508.23028142	210.0
[M]-	508.23137858	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.238106

212.4

[M+Na]+

531.220048

215.1

[M-H]-

507.223554

213.2

[M+NH4]+

526.264653

225.2

[M+K]+

547.193988

212.9

[M+H-H2O]+

491.228090

208.6

[M+HCOO]-

553.229031

208.3

[M+CH3COO]-

567.244681

216.4

[M+Na-2H]-

529.205496

211.9

[M]+

508.23028142

210.0

[M]-

508.23137858

210.0

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

Cafamarine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe