PubChemLite - Neogambogic acid (C38H46O9)

Structural Information

Molecular Formula

SMILES

CC(=CCCC1(CC(C2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(\C)/C(=O)O)O)O)C)C

InChI

InChI=1S/C38H46O9/c1-19(2)10-9-14-36(8)18-25(39)27-30(41)28-29(40)24-16-22-17-26-35(6,7)47-37(33(22)42,15-13-21(5)34(43)44)38(24,26)46-32(28)23(31(27)45-36)12-11-20(3)4/h10-11,13,16,22,25-26,39,41H,9,12,14-15,17-18H2,1-8H3,(H,43,44)/b21-13+

InChIKey

BLDWFKHVHHINGR-FYJGNVAPSA-N

Compound name

(E)-4-[10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid

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]+	647.32148	244.8
[M+Na]+	669.30342	249.7
[M+NH4]+	664.34802	252.8
[M+K]+	685.27736	241.1
[M-H]-	645.30692	244.1
[M+Na-2H]-	667.28887	237.2
[M]+	646.31365	245.5
[M]-	646.31475	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.32148

244.8

[M+Na]+

669.30342

249.7

[M+NH4]+

664.34802

252.8

[M+K]+

685.27736

241.1

[M-H]-

645.30692

244.1

[M+Na-2H]-

667.28887

237.2

[M]+

646.31365

245.5

[M]-

646.31475

245.5

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

Neogambogic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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