CID 10051220

(2s,5r,6r)-6-[[(2r)-2-[(2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Structural Information

Molecular Formula
C21H23N5O7S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCNC(=O)C4=O)C(=O)O)C
InChI
InChI=1S/C21H23N5O7S/c1-21(2)13(19(31)32)26-16(29)12(18(26)34-21)23-14(27)11(10-6-4-3-5-7-10)24-20(33)25-9-8-22-15(28)17(25)30/h3-7,11-13,18H,8-9H2,1-2H3,(H,22,28)(H,23,27)(H,24,33)(H,31,32)/t11-,12-,13+,18-/m1/s1
InChIKey
MKBNTPDMOZKDSO-ZIVKBKJYSA-N
Compound name
(2S,5R,6R)-6-[[(2R)-2-[(2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

489.1318 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.139076 213.7
[M+Na]+ 512.121018 212.2
[M-H]- 488.124524 215.4
[M+NH4]+ 507.165623 212.0
[M+K]+ 528.094958 213.4
[M+H-H2O]+ 472.129060 199.7
[M+HCOO]- 534.130001 216.0
[M+CH3COO]- 548.145651 240.0
[M+Na-2H]- 510.106466 207.5
[M]+ 489.13125142 219.2
[M]- 489.13234858 219.2
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.