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 198.8
[M+Na]+ 474.07977 194.8
[M-H]- 450.08327 190.7
[M+NH4]+ 469.12437 203.2
[M+K]+ 490.05371 187.1
[M+H-H2O]+ 434.08781 189.6
[M+HCOO]- 496.08875 196.4
[M+CH3COO]- 510.10440 229.5
[M+Na-2H]- 472.06522 192.5
[M]+ 451.09000 197.8
[M]- 451.09110 197.8
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.