CID 3034014

Suncillin

Structural Information

Molecular Formula
C16H19N3O7S2
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NS(=O)(=O)O)C(=O)O)C
InChI
InChI=1S/C16H19N3O7S2/c1-16(2)11(15(22)23)19-13(21)10(14(19)27-16)17-12(20)9(18-28(24,25)26)8-6-4-3-5-7-8/h3-7,9-11,14,18H,1-2H3,(H,17,20)(H,22,23)(H,24,25,26)/t9-,10-,11+,14-/m1/s1
InChIKey
OIECDSKSPRTZHG-NJBDSQKTSA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(sulfoamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1330
Patents

429.06644 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.07372 195.3
[M+Na]+ 452.05566 193.7
[M+NH4]+ 447.10026 194.9
[M+K]+ 468.02960 192.3
[M-H]- 428.05916 189.9
[M+Na-2H]- 450.04111 193.3
[M]+ 429.06589 192.6
[M]- 429.06699 192.6
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

patents stripe