PubChemLite - Chembl539709 (C34H24N2O10)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C2C(=C1O)C(=O)C3=C(C4=C(C5=C(CC4)C=C6C=NN(C(=O)C6=C5O)C7=CC=CC=C7)C(=C3C2=O)O)OC)OC(=O)OC

InChI

InChI=1S/C34H24N2O10/c1-14-20(46-34(43)45-3)12-19-24(27(14)37)31(41)26-25(28(19)38)30(40)23-18(32(26)44-2)10-9-15-11-16-13-35-36(17-7-5-4-6-8-17)33(42)22(16)29(39)21(15)23/h4-8,11-13,37,39-40H,9-10H2,1-3H3

InChIKey

DZFYBKDAXFVVGZ-UHFFFAOYSA-N

Compound name

methyl (3,19,26-trihydroxy-15-methoxy-20-methyl-5,17,24-trioxo-6-phenyl-6,7-diazahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaen-21-yl) carbonate

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]+	621.15035	247.8
[M+Na]+	643.13229	255.1
[M-H]-	619.13579	252.7
[M+NH4]+	638.17689	248.5
[M+K]+	659.10623	252.9
[M+H-H2O]+	603.14033	233.2
[M+HCOO]-	665.14127	251.5
[M+CH3COO]-	679.15692	251.2
[M+Na-2H]-	641.11774	247.6
[M]+	620.14252	254.2
[M]-	620.14362	254.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.15035

247.8

[M+Na]+

643.13229

255.1

[M-H]-

619.13579

252.7

[M+NH4]+

638.17689

248.5

[M+K]+

659.10623

252.9

[M+H-H2O]+

603.14033

233.2

[M+HCOO]-

665.14127

251.5

[M+CH3COO]-

679.15692

251.2

[M+Na-2H]-

641.11774

247.6

[M]+

620.14252

254.2

[M]-

620.14362

254.2

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

Chembl539709

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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