PubChemLite - 6287-77-0 (C34H40N2O6)

Structural Information

Molecular Formula

SMILES

CCN=CC1=C(C(=C(C2=C1C(=C(C(=C2)C)C3=C(C4=C(C=C3C)C(=C(C(=C4C=NCC)O)O)C(C)C)O)O)C(C)C)O)O

InChI

InChI=1S/C34H40N2O6/c1-9-35-13-21-27-19(23(15(3)4)33(41)29(21)37)11-17(7)25(31(27)39)26-18(8)12-20-24(16(5)6)34(42)30(38)22(14-36-10-2)28(20)32(26)40/h11-16,37-42H,9-10H2,1-8H3

InChIKey

GCGHDTCHHGDXIB-UHFFFAOYSA-N

Compound name

8-(ethyliminomethyl)-2-[8-(ethyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol

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]+	573.29592	248.6
[M+Na]+	595.27786	256.1
[M-H]-	571.28136	253.1
[M+NH4]+	590.32246	252.7
[M+K]+	611.25180	251.9
[M+H-H2O]+	555.28590	239.0
[M+HCOO]-	617.28684	260.6
[M+CH3COO]-	631.30249	269.2
[M+Na-2H]-	593.26331	240.8
[M]+	572.28809	255.7
[M]-	572.28919	255.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.29592

248.6

[M+Na]+

595.27786

256.1

[M-H]-

571.28136

253.1

[M+NH4]+

590.32246

252.7

[M+K]+

611.25180

251.9

[M+H-H2O]+

555.28590

239.0

[M+HCOO]-

617.28684

260.6

[M+CH3COO]-

631.30249

269.2

[M+Na-2H]-

593.26331

240.8

[M]+

572.28809

255.7

[M]-

572.28919

255.7

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

6287-77-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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