CID 512500

Acetylsulfonyl-glu-met-glu-glu-cys-oh

Structural Information

Molecular Formula
C25H39N5O15S3
SMILES
CC(=O)S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C25H39N5O15S3/c1-12(31)48(44,45)30-16(5-8-20(36)37)24(41)28-15(9-10-47-2)23(40)27-13(3-6-18(32)33)21(38)26-14(4-7-19(34)35)22(39)29-17(11-46)25(42)43/h13-17,30,46H,3-11H2,1-2H3,(H,26,38)(H,27,40)(H,28,41)(H,29,39)(H,32,33)(H,34,35)(H,36,37)(H,42,43)/t13-,14-,15-,16-,17-/m0/s1
InChIKey
ABPOGJVJFJBBNZ-WOYTXXSLSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-(acetylsulfonylamino)-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

745.16046 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.16774 225.5
[M+Na]+ 768.14968 226.2
[M-H]- 744.15318 231.1
[M+NH4]+ 763.19428 229.3
[M+K]+ 784.12362 219.5
[M+H-H2O]+ 728.15772 210.6
[M+HCOO]- 790.15866 230.8
[M+CH3COO]- 804.17431 281.5
[M+Na-2H]- 766.13513 261.0
[M]+ 745.15991 263.2
[M]- 745.16101 263.2
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.