CID 154699921

Ns00117643

Structural Information

Molecular Formula
C16H25N3O6S3
SMILES
C=CCSSC/C=C/SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C16H25N3O6S3/c1-2-6-27-28-8-3-7-26-10-12(15(23)18-9-14(21)22)19-13(20)5-4-11(17)16(24)25/h2-3,7,11-12H,1,4-6,8-10,17H2,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/b7-3+/t11-,12-/m0/s1
InChIKey
RCLYCBNSJJJOKN-UEUCCFLYSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(E)-3-(prop-2-enyldisulfanyl)prop-1-enyl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.09055 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.09783 195.8
[M+Na]+ 474.07977 192.7
[M+NH4]+ 469.12437 235.8
[M+K]+ 490.05371 188.7
[M-H]- 450.08327 189.7
[M+Na-2H]- 472.06522 190.3
[M]+ 451.09000 193.6
[M]- 451.09110 193.6
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.