CID 465366

Schembl6226558

Structural Information

Molecular Formula
C32H42N4O8S2
SMILES
CC(C)CC(C(=O)NC(C)C(=O)O)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O
InChI
InChI=1S/C32H42N4O8S2/c1-17(2)15-23(29(39)33-19(5)31(41)42)35-27(37)21-11-7-9-13-25(21)45-46-26-14-10-8-12-22(26)28(38)36-24(16-18(3)4)30(40)34-20(6)32(43)44/h7-14,17-20,23-24H,15-16H2,1-6H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)(H,41,42)(H,43,44)
InChIKey
PYUZDCANJPYHCC-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[2-[[1-(1-carboxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylpentanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

674.2444 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.25168 253.5
[M+Na]+ 697.23362 244.1
[M-H]- 673.23712 252.2
[M+NH4]+ 692.27822 259.2
[M+K]+ 713.20756 244.1
[M+H-H2O]+ 657.24166 243.8
[M+HCOO]- 719.24260 232.7
[M+CH3COO]- 733.25825 279.8
[M+Na-2H]- 695.21907 243.7
[M]+ 674.24385 255.3
[M]- 674.24495 255.3
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

patents stripe