PubChemLite - Cartormin (C27H29NO13)

Structural Information

Molecular Formula

SMILES

C1C(C(C(O1)C2=CC3=C(N2)C(C(=O)C(=C3O)C(=O)/C=C/C4=CC=C(C=C4)O)(C5C(C(C(C(O5)CO)O)O)O)O)O)O

InChI

InChI=1S/C27H29NO13/c29-8-16-20(35)21(36)22(37)26(41-16)27(39)24-12(7-13(28-24)23-19(34)15(32)9-40-23)18(33)17(25(27)38)14(31)6-3-10-1-4-11(30)5-2-10/h1-7,15-16,19-23,26,28-30,32-37,39H,8-9H2/b6-3+

InChIKey

DDYOBOBXPBUGTA-ZZXKWVIFSA-N

Compound name

2-(3,4-dihydroxyoxolan-2-yl)-4,7-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-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]+	576.17118	224.9
[M+Na]+	598.15312	226.6
[M+NH4]+	593.19772	225.3
[M+K]+	614.12706	230.0
[M-H]-	574.15662	218.6
[M+Na-2H]-	596.13857	235.5
[M]+	575.16335	223.3
[M]-	575.16445	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.17118

224.9

[M+Na]+

598.15312

226.6

[M+NH4]+

593.19772

225.3

[M+K]+

614.12706

230.0

[M-H]-

574.15662

218.6

[M+Na-2H]-

596.13857

235.5

[M]+

575.16335

223.3

[M]-

575.16445

223.3

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

Cartormin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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