CID 476399

[s-(r*r*)]-2-{2-[2-(1-t-butoxycarbonyl-2-carbamoyl-ethylcarbamoyl)-phenyldisulfanyl]-benzoylamino}-succinamic acid t-butyl ester

Structural Information

Molecular Formula
C30H38N4O8S2
SMILES
CC(C)(C)OC(=O)[C@H](CC(=O)N)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H](CC(=O)N)C(=O)OC(C)(C)C
InChI
InChI=1S/C30H38N4O8S2/c1-29(2,3)41-27(39)19(15-23(31)35)33-25(37)17-11-7-9-13-21(17)43-44-22-14-10-8-12-18(22)26(38)34-20(16-24(32)36)28(40)42-30(4,5)6/h7-14,19-20H,15-16H2,1-6H3,(H2,31,35)(H2,32,36)(H,33,37)(H,34,38)/t19-,20-/m0/s1
InChIKey
UPVHPPKZRZXIGD-PMACEKPBSA-N
Compound name
tert-butyl (2S)-4-amino-2-[[2-[[2-[[(2S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

646.21313 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.22041 247.1
[M+Na]+ 669.20235 241.1
[M-H]- 645.20585 248.2
[M+NH4]+ 664.24695 233.0
[M+K]+ 685.17629 240.5
[M+H-H2O]+ 629.21039 237.3
[M+HCOO]- 691.21133 220.6
[M+CH3COO]- 705.22698 273.5
[M+Na-2H]- 667.18780 243.2
[M]+ 646.21258 250.6
[M]- 646.21368 250.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.