CID 476401

[s-(r*r*)]-2,2'-dithiobis[n-[1-(methoxy-methylamino-carbonyl]-3-methyl-butyl]benzamide

Structural Information

Molecular Formula
C30H42N4O6S2
SMILES
CC(C)C[C@@H](C(=O)N(C)OC)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H](CC(C)C)C(=O)N(C)OC
InChI
InChI=1S/C30H42N4O6S2/c1-19(2)17-23(29(37)33(5)39-7)31-27(35)21-13-9-11-15-25(21)41-42-26-16-12-10-14-22(26)28(36)32-24(18-20(3)4)30(38)34(6)40-8/h9-16,19-20,23-24H,17-18H2,1-8H3,(H,31,35)(H,32,36)/t23-,24-/m0/s1
InChIKey
JTLAZGKLOROAKZ-ZEQRLZLVSA-N
Compound name
N-[(2S)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.2546 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.26188 248.7
[M+Na]+ 641.24382 243.0
[M-H]- 617.24732 253.5
[M+NH4]+ 636.28842 249.3
[M+K]+ 657.21776 243.2
[M+H-H2O]+ 601.25186 237.6
[M+HCOO]- 663.25280 254.6
[M+CH3COO]- 677.26845 277.1
[M+Na-2H]- 639.22927 240.8
[M]+ 618.25405 256.6
[M]- 618.25515 256.6
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.