CID 134815363

Sundarbanxylogranin b

Structural Information

Molecular Formula
C29H34O9
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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.2203 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.22758 214.2
[M+Na]+ 549.20952 222.5
[M-H]- 525.21302 223.6
[M+NH4]+ 544.25412 224.5
[M+K]+ 565.18346 225.2
[M+H-H2O]+ 509.21756 209.3
[M+HCOO]- 571.21850 215.1
[M+CH3COO]- 585.23415 251.0
[M+Na-2H]- 547.19497 216.2
[M]+ 526.21975 225.5
[M]- 526.22085 225.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.