CID 97536

S-hexylglutathione

Structural Information

Molecular Formula
C16H29N3O6S
SMILES
CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1
InChIKey
HXJDWCWJDCOHDG-RYUDHWBXSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

53
References

303
Patents

391.1777 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.18498 192.5
[M+Na]+ 414.16692 191.0
[M+NH4]+ 409.21152 216.7
[M+K]+ 430.14086 216.2
[M-H]- 390.17042 186.5
[M+Na-2H]- 412.15237 187.1
[M]+ 391.17715 189.7
[M]- 391.17825 189.7
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

patents stripe