CID 15954092

Ac-d-e-m-e-e-c-oh

Structural Information

Molecular Formula
C29H44N6O16S2
SMILES
CC(=O)N[C@H](CC(=O)O)C(=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/C29H44N6O16S2/c1-13(36)30-18(11-23(43)44)28(49)33-15(4-7-21(39)40)25(46)34-17(9-10-53-2)27(48)32-14(3-6-20(37)38)24(45)31-16(5-8-22(41)42)26(47)35-19(12-52)29(50)51/h14-19,52H,3-12H2,1-2H3,(H,30,36)(H,31,45)(H,32,48)(H,33,49)(H,34,46)(H,35,47)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,50,51)/t14-,15-,16-,17-,18+,19-/m0/s1
InChIKey
VGFHUYLCQHZNFZ-VIUKOLAESA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-carboxypropanoyl]amino]-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

6
References

0
Patents

796.2255 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.23278 250.8
[M+Na]+ 819.21472 247.0
[M-H]- 795.21822 256.9
[M+NH4]+ 814.25932 253.1
[M+K]+ 835.18866 242.7
[M+H-H2O]+ 779.22276 232.9
[M+HCOO]- 841.22370 254.0
[M+CH3COO]- 855.23935 296.7
[M+Na-2H]- 817.20017 288.7
[M]+ 796.22495 286.3
[M]- 796.22605 286.3
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

No patent data available for this compound.