CID 507547

L-cysteinamide, n-(methylsulfonyl)-l-a-glutamyl-l-leucyl-n1-[2-(4-methoxyphenyl)ethyl]-

Structural Information

Molecular Formula
C24H38N4O8S2
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)OC)NC(=O)[C@H](CCC(=O)O)NS(=O)(=O)C
InChI
InChI=1S/C24H38N4O8S2/c1-15(2)13-19(26-23(32)18(9-10-21(29)30)28-38(4,34)35)24(33)27-20(14-37)22(31)25-12-11-16-5-7-17(36-3)8-6-16/h5-8,15,18-20,28,37H,9-14H2,1-4H3,(H,25,31)(H,26,32)(H,27,33)(H,29,30)/t18-,19-,20-/m0/s1
InChIKey
SMUQXPWZDOARCP-UFYCRDLUSA-N
Compound name
(4S)-4-(methanesulfonamido)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.21313 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.22041 230.2
[M+Na]+ 597.20235 239.2
[M-H]- 573.20585 235.5
[M+NH4]+ 592.24695 237.5
[M+K]+ 613.17629 222.7
[M+H-H2O]+ 557.21039 220.4
[M+HCOO]- 619.21133 222.1
[M+CH3COO]- 633.22698 259.7
[M+Na-2H]- 595.18780 225.4
[M]+ 574.21258 223.6
[M]- 574.21368 223.6
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.