PubChemLite - Neoacrimarine a (C40H43NO9)

Structural Information

Molecular Formula

SMILES

CC1(CC(C2=C(O1)C(=C3C(=C2O)C=C(C(=O)O3)C(C)(C)C=C)C(C)(C)C=C)C4=C(C=C(C5=C4NC6=C(C5=O)C=CC(=C6OC)OC)O)OC)C

InChI

InChI=1S/C40H43NO9/c1-12-38(3,4)22-16-20-33(44)27-21(18-40(7,8)50-36(27)29(39(5,6)13-2)34(20)49-37(22)45)26-25(47-10)17-23(42)28-31(26)41-30-19(32(28)43)14-15-24(46-9)35(30)48-11/h12-17,21,42,44H,1-2,18H2,3-11H3,(H,41,43)

InChIKey

MHPPNTXKFWUDIA-UHFFFAOYSA-N

Compound name

1-hydroxy-4-[5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-3,5,6-trimethoxy-10H-acridin-9-one

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]+	682.30104	270.0
[M+Na]+	704.28298	285.4
[M+NH4]+	699.32758	273.4
[M+K]+	720.25692	277.3
[M-H]-	680.28648	274.8
[M+Na-2H]-	702.26843	270.3
[M]+	681.29321	274.0
[M]-	681.29431	274.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

682.30104

270.0

[M+Na]+

704.28298

285.4

[M+NH4]+

699.32758

273.4

[M+K]+

720.25692

277.3

[M-H]-

680.28648

274.8

[M+Na-2H]-

702.26843

270.3

[M]+

681.29321

274.0

[M]-

681.29431

274.0

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

Neoacrimarine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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