CID 449555

Glutathionylspermidine disulfide

Structural Information

Molecular Formula
C34H66N12O10S2
SMILES
C(CCNCCCNC(=O)CNC(=O)[C@H](CSSC[C@@H](C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[C@H](C(=O)O)N)NC(=O)CC[C@H](C(=O)O)N)CN
InChI
InChI=1S/C34H66N12O10S2/c35-11-1-3-13-39-15-5-17-41-29(49)19-43-31(51)25(45-27(47)9-7-23(37)33(53)54)21-57-58-22-26(46-28(48)10-8-24(38)34(55)56)32(52)44-20-30(50)42-18-6-16-40-14-4-2-12-36/h23-26,39-40H,1-22,35-38H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/t23-,24-,25+,26+/m1/s1
InChIKey
HCMZDPYSWPSKSP-XPGKHFPBSA-N
Compound name
(2R)-2-amino-5-[[(2R)-1-[[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]amino]-3-[[(2R)-3-[[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]amino]-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

866.44666 Da
Monoisotopic Mass

-10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.45394 286.8
[M+Na]+ 889.43588 283.4
[M-H]- 865.43938 287.9
[M+NH4]+ 884.48048 288.2
[M+K]+ 905.40982 285.7
[M+H-H2O]+ 849.44392 268.5
[M+HCOO]- 911.44486 287.9
[M+CH3COO]- 925.46051 289.9
[M+Na-2H]- 887.42133 328.2
[M]+ 866.44611 321.9
[M]- 866.44721 321.9
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.