CID 362263

Nsc625874

Structural Information

Molecular Formula
C32H35N3O12S
SMILES
CC(=O)OCC1C(C(C(C(O1)N2C(=S)N(C(=O)C(=N2)CC3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C32H35N3O12S/c1-17(36)43-16-26-27(44-18(2)37)28(45-19(3)38)29(46-20(4)39)31(47-26)35-32(48)34(22-9-13-24(42-6)14-10-22)30(40)25(33-35)15-21-7-11-23(41-5)12-8-21/h7-14,26-29,31H,15-16H2,1-6H3
InChIKey
GGRYTMHFAXMTQD-UHFFFAOYSA-N
Compound name
[3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

685.19415 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.20143 252.6
[M+Na]+ 708.18337 255.3
[M-H]- 684.18687 261.6
[M+NH4]+ 703.22797 245.4
[M+K]+ 724.15731 256.4
[M+H-H2O]+ 668.19141 239.5
[M+HCOO]- 730.19235 258.1
[M+CH3COO]- 744.20800 275.7
[M+Na-2H]- 706.16882 245.4
[M]+ 685.19360 265.6
[M]- 685.19470 265.6
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.