CID 105539849

59h

Structural Information

Molecular Formula
C20H25N5O7S
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)[C@@H](C2=CC=CC=C2)NC(=O)N3CCNC3=O)C(=O)O)C
InChI
InChI=1S/C20H25N5O7S/c1-20(2)13(17(29)30)24-15(33-20)12(16(27)28)22-14(26)11(10-6-4-3-5-7-10)23-19(32)25-9-8-21-18(25)31/h3-7,11-13,15,24H,8-9H2,1-2H3,(H,21,31)(H,22,26)(H,23,32)(H,27,28)(H,29,30)/t11-,12+,13+,15-/m1/s1
InChIKey
ZKJMMUMQDOOITG-UKTARXLSSA-N
Compound name
(2R,4S)-2-[(R)-carboxy-[[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.14746 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.154736 204.1
[M+Na]+ 502.136678 203.1
[M-H]- 478.140184 204.6
[M+NH4]+ 497.181283 209.1
[M+K]+ 518.110618 201.6
[M+H-H2O]+ 462.144720 198.4
[M+HCOO]- 524.145661 207.6
[M+CH3COO]- 538.161311 229.4
[M+Na-2H]- 500.122126 197.2
[M]+ 479.14691142 199.2
[M]- 479.14800858 199.2
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.