CID 73038

Thymolphthalexon s

Structural Information

Molecular Formula
C37H44N2O13S
SMILES
CC1=C(C=C(C(=C1CN(CC(=O)O)CC(=O)O)O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)CN(CC(=O)O)CC(=O)O)C
InChI
InChI=1S/C37H44N2O13S/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)
InChIKey
KIHCHVIVBXSLBU-UHFFFAOYSA-N
Compound name
2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxymethyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

22
References

732
Patents

756.2564 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.26368 250.2
[M+Na]+ 779.24562 257.8
[M-H]- 755.24912 257.3
[M+NH4]+ 774.29022 256.0
[M+K]+ 795.21956 247.2
[M+H-H2O]+ 739.25366 236.0
[M+HCOO]- 801.25460 257.3
[M+CH3COO]- 815.27025 293.8
[M+Na-2H]- 777.23107 279.1
[M]+ 756.25585 286.4
[M]- 756.25695 286.4
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