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

14
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

patents stripe