CID 49867285

Ns00072131

Structural Information

Molecular Formula
C20H27N3O9S
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)OC[C@@H](C(=O)O)N)NC(=O)C2=C(C=CC=C2OC)OC)C(=O)O)C
InChI
InChI=1S/C20H27N3O9S/c1-20(2)14(18(27)28)23-16(33-20)13(19(29)32-8-9(21)17(25)26)22-15(24)12-10(30-3)6-5-7-11(12)31-4/h5-7,9,13-14,16,23H,8,21H2,1-4H3,(H,22,24)(H,25,26)(H,27,28)/t9-,13-,14-,16+/m0/s1
InChIKey
GFYFFUGNPVBDAK-ZHBCMPEGSA-N
Compound name
(2R,4S)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-[(2,6-dimethoxybenzoyl)amino]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.1468 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.15408 205.8
[M+Na]+ 508.13602 205.7
[M-H]- 484.13952 205.6
[M+NH4]+ 503.18062 212.0
[M+K]+ 524.10996 206.0
[M+H-H2O]+ 468.14406 199.9
[M+HCOO]- 530.14500 212.7
[M+CH3COO]- 544.16065 235.7
[M+Na-2H]- 506.12147 199.2
[M]+ 485.14625 208.2
[M]- 485.14735 208.2
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.