CID 101644674

2,3,5-(triglutathion-s-yl)hydroquinone

Structural Information

Molecular Formula
C36H51N9O20S3
SMILES
C1=C(C(=C(C(=C1SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)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)O
InChI
InChI=1S/C36H51N9O20S3/c37-14(34(60)61)1-4-22(47)43-17(31(57)40-8-25(50)51)11-66-21-7-20(46)29(67-12-18(32(58)41-9-26(52)53)44-23(48)5-2-15(38)35(62)63)30(28(21)56)68-13-19(33(59)42-10-27(54)55)45-24(49)6-3-16(39)36(64)65/h7,14-19,46,56H,1-6,8-13,37-39H2,(H,40,57)(H,41,58)(H,42,59)(H,43,47)(H,44,48)(H,45,49)(H,50,51)(H,52,53)(H,54,55)(H,60,61)(H,62,63)(H,64,65)/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKey
HQCPTPHSOWKOST-DYKIIFRCSA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-[3,4-bis[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]-2,5-dihydroxyphenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

32
References

0
Patents

1025.2412 Da
Monoisotopic Mass

-12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1026.2485 304.7
[M+Na]+ 1048.2304 299.5
[M-H]- 1024.2339 312.4
[M+NH4]+ 1043.2750 306.3
[M+K]+ 1064.2044 298.6
[M+H-H2O]+ 1008.2385 285.6
[M+HCOO]- 1070.2394 305.7
[M+CH3COO]- 1084.2551 307.1
[M+Na-2H]- 1046.2159 344.4
[M]+ 1025.2407 334.3
[M]- 1025.2417 334.3
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