CID 90657798

3-benzyl-3,6 -bis(glutathione)- 6-(hydroxymethyl)-dkp

Structural Information

Molecular Formula
C32H44N8O15S2
SMILES
C1=CC=C(C=C1)C[C@]2(C(=O)N[C@](C(=O)N2)(CO)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C32H44N8O15S2/c33-17(27(50)51)6-8-21(42)37-19(25(48)35-11-23(44)45)13-56-31(10-16-4-2-1-3-5-16)29(54)40-32(15-41,30(55)39-31)57-14-20(26(49)36-12-24(46)47)38-22(43)9-7-18(34)28(52)53/h1-5,17-20,41H,6-15,33-34H2,(H,35,48)(H,36,49)(H,37,42)(H,38,43)(H,39,55)(H,40,54)(H,44,45)(H,46,47)(H,50,51)(H,52,53)/t17-,18-,19-,20-,31+,32+/m0/s1
InChIKey
YJISLDWVIYDIOE-WGTGPSAHSA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-[(2R,5R)-5-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-benzyl-5-(hydroxymethyl)-3,6-dioxopiperazin-2-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

844.23676 Da
Monoisotopic Mass

-8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.24404 252.3
[M+Na]+ 867.22598 251.0
[M-H]- 843.22948 253.5
[M+NH4]+ 862.27058 253.6
[M+K]+ 883.19992 244.4
[M+H-H2O]+ 827.23402 232.7
[M+HCOO]- 889.23496 254.5
[M+CH3COO]- 903.25061 257.6
[M+Na-2H]- 865.21143 284.4
[M]+ 844.23621 281.8
[M]- 844.23731 281.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.