PubChemLite - Yellow emb (C27H35NO7S2)

Structural Information

Molecular Formula

SMILES

CC1C(C(=O)/C(=C\N(C)C2=C(C(=C(C(=C2C)C)S(=O)(=O)O)C)C)/C3=C1C(=C(C(=C3C)C)S(=O)(=O)O)C)C

InChI

InChI=1S/C27H35NO7S2/c1-12-16(5)25(29)21(23-13(2)17(6)27(37(33,34)35)20(9)22(12)23)11-28(10)24-14(3)18(7)26(36(30,31)32)19(8)15(24)4/h11-12,16H,1-10H3,(H,30,31,32)(H,33,34,35)/b21-11-

InChIKey

SHZNZGMRTPIOAW-NHDPSOOVSA-N

Compound name

(5Z)-1,3,4,7,8-pentamethyl-6-oxo-5-[(N,2,3,5,6-pentamethyl-4-sulfoanilino)methylidene]-7,8-dihydronaphthalene-2-sulfonic acid

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]+	550.19278	219.3
[M+Na]+	572.17472	226.3
[M-H]-	548.17822	224.6
[M+NH4]+	567.21932	225.6
[M+K]+	588.14866	221.7
[M+H-H2O]+	532.18276	212.6
[M+HCOO]-	594.18370	222.1
[M+CH3COO]-	608.19935	258.0
[M+Na-2H]-	570.16017	216.3
[M]+	549.18495	228.3
[M]-	549.18605	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.19278

219.3

[M+Na]+

572.17472

226.3

[M-H]-

548.17822

224.6

[M+NH4]+

567.21932

225.6

[M+K]+

588.14866

221.7

[M+H-H2O]+

532.18276

212.6

[M+HCOO]-

594.18370

222.1

[M+CH3COO]-

608.19935

258.0

[M+Na-2H]-

570.16017

216.3

[M]+

549.18495

228.3

[M]-

549.18605

228.3

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

Yellow emb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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