PubChemLite - Einecs 280-147-7 (C27H28N2O6S)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=C2C(=C(C=C1)NC3=C(C=C(C=C3)C(C)(C)C)S(=O)(=O)O)C(=O)C4=C(C2=O)C=CC=C4O

InChI

InChI=1S/C27H28N2O6S/c1-14(2)28-18-11-12-19(24-23(18)25(31)16-7-6-8-20(30)22(16)26(24)32)29-17-10-9-15(27(3,4)5)13-21(17)36(33,34)35/h6-14,28-30H,1-5H3,(H,33,34,35)

InChIKey

HYDKRFFZZPRHIB-UHFFFAOYSA-N

Compound name

5-tert-butyl-2-[[8-hydroxy-9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]benzenesulfonic 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]+	509.17408	218.4
[M+Na]+	531.15602	224.1
[M-H]-	507.15952	223.6
[M+NH4]+	526.20062	225.3
[M+K]+	547.12996	219.9
[M+H-H2O]+	491.16406	210.4
[M+HCOO]-	553.16500	227.1
[M+CH3COO]-	567.18065	247.8
[M+Na-2H]-	529.14147	221.6
[M]+	508.16625	222.5
[M]-	508.16735	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.17408

218.4

[M+Na]+

531.15602

224.1

[M-H]-

507.15952

223.6

[M+NH4]+

526.20062

225.3

[M+K]+

547.12996

219.9

[M+H-H2O]+

491.16406

210.4

[M+HCOO]-

553.16500

227.1

[M+CH3COO]-

567.18065

247.8

[M+Na-2H]-

529.14147

221.6

[M]+

508.16625

222.5

[M]-

508.16735

222.5

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

Einecs 280-147-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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