CID 45480613

Chebi:59896

Structural Information

Molecular Formula
C20H34N8O10S2
SMILES
C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)N)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)N)[C@@H](C(=O)O)N
InChI
InChI=1S/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
InChIKey
GHAQVXIUYDMOEB-BJDJZHNGSA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

610.18396 Da
Monoisotopic Mass

-10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.19124 229.6
[M+Na]+ 633.17318 236.1
[M+NH4]+ 628.21778 235.6
[M+K]+ 649.14712 226.0
[M-H]- 609.17668 228.1
[M+Na-2H]- 631.15863 255.1
[M]+ 610.18341 233.7
[M]- 610.18451 233.7
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.