CID 5387435

Nsc623623

Structural Information

Molecular Formula
C30H33N3O10S
SMILES
CC(=O)OCC1C(C(C(C(O1)NC(=S)N/N=C\2/CC(OC3=CC=CC=C23)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C30H33N3O10S/c1-16(34)38-15-25-26(39-17(2)35)27(40-18(3)36)28(41-19(4)37)29(43-25)31-30(44)33-32-22-14-24(20-10-6-5-7-11-20)42-23-13-9-8-12-21(22)23/h5-13,24-29H,14-15H2,1-4H3,(H2,31,33,44)/b32-22-
InChIKey
SKZCKWJZQGAIOP-JDCMOKTRSA-N
Compound name
[3,4,5-triacetyloxy-6-[[(Z)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]carbamothioylamino]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.18866 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.19594 245.5
[M+Na]+ 650.17788 243.3
[M-H]- 626.18138 255.4
[M+NH4]+ 645.22248 243.7
[M+K]+ 666.15182 246.2
[M+H-H2O]+ 610.18592 234.5
[M+HCOO]- 672.18686 253.5
[M+CH3COO]- 686.20251 273.3
[M+Na-2H]- 648.16333 242.4
[M]+ 627.18811 251.0
[M]- 627.18921 251.0
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.