CID 496274

Nsc683898

Structural Information

Molecular Formula
C42H44N4O9S
SMILES
CC1=CC(=C2C(=C1)SC3=CC(=CC(=C3O2)C(=O)NCCC(=O)NC(C)C(=O)OCC4=CC=CC=C4)C)C(=O)NCCC(=O)NC(C)C(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C42H44N4O9S/c1-25-19-31(39(49)43-17-15-35(47)45-27(3)41(51)53-23-29-11-7-5-8-12-29)37-33(21-25)56-34-22-26(2)20-32(38(34)55-37)40(50)44-18-16-36(48)46-28(4)42(52)54-24-30-13-9-6-10-14-30/h5-14,19-22,27-28H,15-18,23-24H2,1-4H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)
InChIKey
KCXYTUFGMQVUNL-UHFFFAOYSA-N
Compound name
benzyl 2-[3-[[2,8-dimethyl-6-[[3-oxo-3-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]propyl]carbamoyl]phenoxathiine-4-carbonyl]amino]propanoylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.2829 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.29018 278.4
[M+Na]+ 803.27212 283.8
[M-H]- 779.27562 285.3
[M+NH4]+ 798.31672 270.5
[M+K]+ 819.24606 273.8
[M+H-H2O]+ 763.28016 265.9
[M+HCOO]- 825.28110 284.2
[M+CH3COO]- 839.29675 303.4
[M+Na-2H]- 801.25757 308.0
[M]+ 780.28235 322.0
[M]- 780.28345 322.0
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.