CID 290765

Nsc154967

Structural Information

Molecular Formula
C28H40N2O8S4
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(CSSCC(C(=O)OC(C)(C)C)NS(=O)(=O)C2=CC=C(C=C2)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C28H40N2O8S4/c1-19-9-13-21(14-10-19)41(33,34)29-23(25(31)37-27(3,4)5)17-39-40-18-24(26(32)38-28(6,7)8)30-42(35,36)22-15-11-20(2)12-16-22/h9-16,23-24,29-30H,17-18H2,1-8H3
InChIKey
BOPMGRBHLSAVJH-UHFFFAOYSA-N
Compound name
tert-butyl 2-[(4-methylphenyl)sulfonylamino]-3-[[2-[(4-methylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]disulfanyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.16675 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.17403 249.1
[M+Na]+ 683.15597 245.0
[M-H]- 659.15947 248.0
[M+NH4]+ 678.20057 246.9
[M+K]+ 699.12991 237.9
[M+H-H2O]+ 643.16401 239.3
[M+HCOO]- 705.16495 241.4
[M+CH3COO]- 719.18060 262.0
[M+Na-2H]- 681.14142 255.3
[M]+ 660.16620 252.4
[M]- 660.16730 252.4
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.