CID 6483552

(2s)-2-[[5-acetamido-2-[[4-acetamido-2-[[(1s)-1-carboxy-3-methyl-butyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methyl-pentanoic acid

Structural Information

Molecular Formula
C30H38N4O8S2
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)C1=C(C=CC(=C1)NC(=O)C)SSC2=C(C=C(C=C2)NC(=O)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C30H38N4O8S2/c1-15(2)11-23(29(39)40)33-27(37)21-13-19(31-17(5)35)7-9-25(21)43-44-26-10-8-20(32-18(6)36)14-22(26)28(38)34-24(30(41)42)12-16(3)4/h7-10,13-16,23-24H,11-12H2,1-6H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)(H,39,40)(H,41,42)/t23-,24-/m0/s1
InChIKey
QFNJHWYMIMHNMZ-ZEQRLZLVSA-N
Compound name
(2S)-2-[[5-acetamido-2-[[4-acetamido-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.21313 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.22041 247.2
[M+Na]+ 669.20235 240.6
[M-H]- 645.20585 246.8
[M+NH4]+ 664.24695 243.9
[M+K]+ 685.17629 239.4
[M+H-H2O]+ 629.21039 237.4
[M+HCOO]- 691.21133 248.1
[M+CH3COO]- 705.22698 275.9
[M+Na-2H]- 667.18780 238.3
[M]+ 646.21258 250.1
[M]- 646.21368 250.1
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.