CID 482917

N-(4-carboxy-2-oxobutyanoyl)-apns-thz-nh-tert-butyl

Structural Information

Molecular Formula
C23H31N3O7S
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C(=O)CCC(=O)O)O
InChI
InChI=1S/C23H31N3O7S/c1-23(2,3)25-20(31)16-12-34-13-26(16)22(33)19(30)15(11-14-7-5-4-6-8-14)24-21(32)17(27)9-10-18(28)29/h4-8,15-16,19,30H,9-13H2,1-3H3,(H,24,32)(H,25,31)(H,28,29)/t15-,16-,19-/m0/s1
InChIKey
IHEAFJOXIBYXDX-BXWFABGCSA-N
Compound name
5-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4,5-dioxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

493.18826 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.19554 214.8
[M+Na]+ 516.17748 211.7
[M-H]- 492.18098 215.4
[M+NH4]+ 511.22208 219.2
[M+K]+ 532.15142 211.0
[M+H-H2O]+ 476.18552 207.3
[M+HCOO]- 538.18646 220.5
[M+CH3COO]- 552.20211 237.3
[M+Na-2H]- 514.16293 207.8
[M]+ 493.18771 214.6
[M]- 493.18881 214.6
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.