Sundarbanxylogranin b (C29H34O9)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1[C@@H]2[C@@H]3[C@@]4(O3)[C@H](CC[C@@]5(C4=CC(=O)O[C@H]5C6=COC=C6)C)[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C

InChI

InChI=1S/C29H34O9/c1-14(30)36-24-21-22(33)28(5,17(26(24,2)3)11-19(31)34-6)16-7-9-27(4)18(29(16)25(21)38-29)12-20(32)37-23(27)15-8-10-35-13-15/h8,10,12-13,16-17,21,23-25H,7,9,11H2,1-6H3/t16-,17+,21-,23+,24-,25-,27-,28-,29-/m1/s1

InChIKey

VHNKQLFOQIVMRX-OFRWGODPSA-N

Compound name

methyl 2-[(1R,2R,4R,9R,10R,13R,14S,15S,17R)-17-acetyloxy-9-(furan-3-yl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-5-en-15-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]+	527.227576	214.2
[M+Na]+	549.209518	222.5
[M-H]-	525.213024	223.6
[M+NH4]+	544.254123	224.5
[M+K]+	565.183458	225.2
[M+H-H2O]+	509.217560	209.3
[M+HCOO]-	571.218501	215.1
[M+CH3COO]-	585.234151	251.0
[M+Na-2H]-	547.194966	216.2
[M]+	526.21975142	225.5
[M]-	526.22084858	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.227576

214.2

[M+Na]+

549.209518

222.5

[M-H]-

525.213024

223.6

[M+NH4]+

544.254123

224.5

[M+K]+

565.183458

225.2

[M+H-H2O]+

509.217560

209.3

[M+HCOO]-

571.218501

215.1

[M+CH3COO]-

585.234151

251.0

[M+Na-2H]-

547.194966

216.2

[M]+

526.21975142

225.5

[M]-

526.22084858

225.5

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

Sundarbanxylogranin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe