PubChemLite - Hanburin (C38H48O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/C[C@@]12CC3[C@@]4(C(=C1)C(=O)C5=C(C=C(C(=C5O4)CC=C(C)C)O)O)[C@@](C2=O)(OC3(C)C)CC=C(C)C)/C)C

InChI

InChI=1S/C38H48O6/c1-22(2)11-10-12-25(7)16-17-36-20-27-32(41)31-29(40)19-28(39)26(14-13-23(3)4)33(31)43-38(27)30(21-36)35(8,9)44-37(38,34(36)42)18-15-24(5)6/h11,13,15-16,19-20,30,39-40H,10,12,14,17-18,21H2,1-9H3/b25-16+/t30?,36-,37+,38-/m0/s1

InChIKey

SPHNBQIELPKWPF-CCZIUNBSSA-N

Compound name

(2R,13R,15S)-13-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione

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]+	601.35238	241.7
[M+Na]+	623.33432	244.2
[M-H]-	599.33782	240.0
[M+NH4]+	618.37892	255.4
[M+K]+	639.30826	239.6
[M+H-H2O]+	583.34236	234.4
[M+HCOO]-	645.34330	236.1
[M+CH3COO]-	659.35895	268.2
[M+Na-2H]-	621.31977	238.6
[M]+	600.34455	248.3
[M]-	600.34565	248.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.35238

241.7

[M+Na]+

623.33432

244.2

[M-H]-

599.33782

240.0

[M+NH4]+

618.37892

255.4

[M+K]+

639.30826

239.6

[M+H-H2O]+

583.34236

234.4

[M+HCOO]-

645.34330

236.1

[M+CH3COO]-

659.35895

268.2

[M+Na-2H]-

621.31977

238.6

[M]+

600.34455

248.3

[M]-

600.34565

248.3

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

Hanburin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe