CID 492293

Suc-glu-met-glu-glu-cys-oh

Structural Information

Molecular Formula
C27H41N5O15S2
SMILES
CSCC[C@@H](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)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C27H41N5O15S2/c1-49-11-10-16(31-23(42)13(2-6-19(34)35)28-18(33)5-9-22(40)41)26(45)30-14(3-7-20(36)37)24(43)29-15(4-8-21(38)39)25(44)32-17(12-48)27(46)47/h13-17,48H,2-12H2,1H3,(H,28,33)(H,29,43)(H,30,45)(H,31,42)(H,32,44)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,46,47)/t13-,14-,15-,16-,17-/m0/s1
InChIKey
ISNOPKUMZPNEFC-WOYTXXSLSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

739.20404 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.21132 239.6
[M+Na]+ 762.19326 237.5
[M-H]- 738.19676 244.5
[M+NH4]+ 757.23786 242.2
[M+K]+ 778.16720 232.4
[M+H-H2O]+ 722.20130 222.6
[M+HCOO]- 784.20224 243.4
[M+CH3COO]- 798.21789 284.6
[M+Na-2H]- 760.17871 275.2
[M]+ 739.20349 274.2
[M]- 739.20459 274.2
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.