CID 71481120

Unii-o9h5ky11sv

Structural Information

Molecular Formula
C21H31N3O8S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t15?,16-,17-,20?/m0/s1
InChIKey
BSPZFJDYQHDZNR-ASPXRTSYSA-N
Compound name
(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

60
References

86
Patents

485.1832 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.19048 205.0
[M+Na]+ 508.17242 204.3
[M+NH4]+ 503.21702 204.2
[M+K]+ 524.14636 206.9
[M-H]- 484.17592 200.4
[M+Na-2H]- 506.15787 203.0
[M]+ 485.18265 202.7
[M]- 485.18375 202.7
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

patents stripe