CID 44814949

Box5

Structural Information

Molecular Formula
C25H42N6O11S2
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)N
InChI
InChI=1S/C25H42N6O11S2/c1-12(2)8-16(25(41)42)31-23(39)14(4-5-19(33)34)29-24(40)17(11-43)28-18(32)10-27-22(38)15(9-20(35)36)30-21(37)13(26)6-7-44-3/h12-17,43H,4-11,26H2,1-3H3,(H,27,38)(H,28,32)(H,29,40)(H,30,37)(H,31,39)(H,33,34)(H,35,36)(H,41,42)/t13-,14-,15-,16-,17-/m0/s1
InChIKey
LDLUXCDRSTVFKO-WOYTXXSLSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

666.2353 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.24258 239.0
[M+Na]+ 689.22452 238.9
[M-H]- 665.22802 243.3
[M+NH4]+ 684.26912 242.4
[M+K]+ 705.19846 234.2
[M+H-H2O]+ 649.23256 222.4
[M+HCOO]- 711.23350 243.6
[M+CH3COO]- 725.24915 279.6
[M+Na-2H]- 687.20997 275.7
[M]+ 666.23475 279.4
[M]- 666.23585 279.4
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.