CID 492324

Dad-ile-val-pro-cys-oh

Structural Information

Molecular Formula
C22H38N4O7S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)NCCC(=O)O
InChI
InChI=1S/C22H38N4O7S/c1-5-13(4)18(23-9-8-16(27)28)20(30)25-17(12(2)3)21(31)26-10-6-7-15(26)19(29)24-14(11-34)22(32)33/h12-15,17-18,23,34H,5-11H2,1-4H3,(H,24,29)(H,25,30)(H,27,28)(H,32,33)/t13-,14-,15-,17-,18-/m0/s1
InChIKey
PSLGWKUYESBWIL-OIDVLUPKSA-N
Compound name
(2R)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-(2-carboxyethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

502.24612 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.25340 220.3
[M+Na]+ 525.23534 214.7
[M-H]- 501.23884 217.1
[M+NH4]+ 520.27994 236.2
[M+K]+ 541.20928 215.9
[M+H-H2O]+ 485.24338 212.7
[M+HCOO]- 547.24432 214.8
[M+CH3COO]- 561.25997 246.7
[M+Na-2H]- 523.22079 207.5
[M]+ 502.24557 220.0
[M]- 502.24667 220.0
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.