PubChemLite - Chebi:184609 (C40H52O25)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O)O)O)OC

InChI

InChI=1S/C40H52O25/c1-11-3-13-21(15(43)4-11)28(49)22-14(23(13)44)5-12(57-2)6-16(22)60-39-33(54)30(51)25(46)19(63-39)10-59-38-35(56)36(27(48)18(8-42)62-38)65-40-34(55)31(52)26(47)20(64-40)9-58-37-32(53)29(50)24(45)17(7-41)61-37/h3-6,17-20,24-27,29-43,45-48,50-56H,7-10H2,1-2H3

InChIKey

PIFVMMPDYLWDPU-UHFFFAOYSA-N

Compound name

1-[6-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-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]+	933.28708	284.3
[M+Na]+	955.26902	286.8
[M-H]-	931.27252	281.0
[M+NH4]+	950.31362	285.6
[M+K]+	971.24296	284.2
[M+H-H2O]+	915.27706	284.3
[M+HCOO]-	977.27800	286.4
[M+CH3COO]-	991.29365	289.3
[M+Na-2H]-	953.25447	311.7
[M]+	932.27925	289.3
[M]-	932.28035	289.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

933.28708

284.3

[M+Na]+

955.26902

286.8

[M-H]-

931.27252

281.0

[M+NH4]+

950.31362

285.6

[M+K]+

971.24296

284.2

[M+H-H2O]+

915.27706

284.3

[M+HCOO]-

977.27800

286.4

[M+CH3COO]-

991.29365

289.3

[M+Na-2H]-

953.25447

311.7

[M]+

932.27925

289.3

[M]-

932.28035

289.3

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

Chebi:184609

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe