CID 6438360

Fura red

Structural Information

Molecular Formula
C41H44N4O20S
SMILES
CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=C3C(=C2)C=C(O3)/C=C/4\C(=O)NC(=S)N4)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
InChI
InChI=1S/C41H44N4O20S/c1-23-6-7-31(44(15-36(50)61-19-57-24(2)46)16-37(51)62-20-58-25(3)47)34(10-23)55-8-9-56-35-12-28-11-29(13-30-40(54)43-41(66)42-30)65-33(28)14-32(35)45(17-38(52)63-21-59-26(4)48)18-39(53)64-22-60-27(5)49/h6-7,10-14H,8-9,15-22H2,1-5H3,(H2,42,43,54,66)/b30-13+
InChIKey
MCEXQZRGUKALLT-VVEOGCPPSA-N
Compound name
acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1-benzofuran-5-yl]oxy]ethoxy]-4-methylanilino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

57
References

837
Patents

944.227 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.23428 273.6
[M+Na]+ 967.21622 275.0
[M-H]- 943.21972 278.4
[M+NH4]+ 962.26082 276.3
[M+K]+ 983.19016 267.7
[M+H-H2O]+ 927.22426 256.8
[M+HCOO]- 989.22520 277.0
[M+CH3COO]- 1003.2409 279.8
[M+Na-2H]- 965.20167 290.6
[M]+ 944.22645 300.2
[M]- 944.22755 300.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe