CID 168447736

1478437-64-7

Structural Information

Molecular Formula
C40H32N2O10S2
SMILES
CCC(C)(C)C1=CC=C(C=C1)OC2=C3C4=C(C(=C2)NC5=CC=C(C=C5)S(=O)(=O)O)C(=O)C6=CC=CC=C6C4=C(C(=O)N3)C(=O)C7=CC(=CC=C7)S(=O)(=O)O
InChI
InChI=1S/C40H32N2O10S2/c1-4-40(2,3)23-12-16-25(17-13-23)52-31-21-30(41-24-14-18-26(19-15-24)53(46,47)48)33-34-32(28-10-5-6-11-29(28)38(33)44)35(39(45)42-36(31)34)37(43)22-8-7-9-27(20-22)54(49,50)51/h5-21,41H,4H2,1-3H3,(H,42,45)(H,46,47,48)(H,49,50,51)
InChIKey
ALACKWLGJGHIKF-UHFFFAOYSA-N
Compound name
3-[12-[4-(2-methylbutan-2-yl)phenoxy]-8,15-dioxo-10-(4-sulfoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

764.14984 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.15712 266.4
[M+Na]+ 787.13906 267.1
[M-H]- 763.14256 272.0
[M+NH4]+ 782.18366 259.8
[M+K]+ 803.11300 265.4
[M+H-H2O]+ 747.14710 254.8
[M+HCOO]- 809.14804 263.5
[M+CH3COO]- 823.16369 284.9
[M+Na-2H]- 785.12451 272.0
[M]+ 764.14929 272.7
[M]- 764.15039 272.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.