PubChemLite - Isocyclocalamin (C27H34O9)

Structural Information

Molecular Formula

SMILES

CC1(C2C(C(=O)C3(C(C2(C(O1)CC(=O)OC)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)O)C

InChI

InChI=1S/C27H34O9/c1-23(2)18-17(29)19(30)26(5)14(25(18,4)15(35-23)11-16(28)32-6)7-9-24(3)20(13-8-10-33-12-13)34-22(31)21-27(24,26)36-21/h8,10,12,14-15,17-18,20-21,29H,7,9,11H2,1-6H3

InChIKey

BPAWUWIFAKISJD-UHFFFAOYSA-N

Compound name

methyl 2-[7-(furan-3-yl)-17-hydroxy-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate

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]+	503.22756	200.4
[M+Na]+	525.20950	210.3
[M-H]-	501.21300	211.3
[M+NH4]+	520.25410	213.2
[M+K]+	541.18344	213.8
[M+H-H2O]+	485.21754	199.8
[M+HCOO]-	547.21848	201.3
[M+CH3COO]-	561.23413	209.5
[M+Na-2H]-	523.19495	203.7
[M]+	502.21973	211.8
[M]-	502.22083	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.22756

200.4

[M+Na]+

525.20950

210.3

[M-H]-

501.21300

211.3

[M+NH4]+

520.25410

213.2

[M+K]+

541.18344

213.8

[M+H-H2O]+

485.21754

199.8

[M+HCOO]-

547.21848

201.3

[M+CH3COO]-

561.23413

209.5

[M+Na-2H]-

523.19495

203.7

[M]+

502.21973

211.8

[M]-

502.22083

211.8

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

Isocyclocalamin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe