CID 3049682

T 1221

Structural Information

Molecular Formula
C25H31N5O7S
SMILES
CCCCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
InChI
InChI=1S/C25H31N5O7S/c1-4-5-11-28-12-13-29(21(34)20(28)33)24(37)27-15(14-9-7-6-8-10-14)18(31)26-16-19(32)30-17(23(35)36)25(2,3)38-22(16)30/h6-10,15-17,22H,4-5,11-13H2,1-3H3,(H,26,31)(H,27,37)(H,35,36)/t15?,16?,17-,22+/m0/s1
InChIKey
CKLWZJJGJJORMN-ZFIVPINASA-N
Compound name
(2S,5R)-6-[[2-[(4-butyl-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
1
Annotation Hits

0
References

0
Patents

545.1944 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.20168 229.4
[M+Na]+ 568.18362 227.2
[M-H]- 544.18712 232.0
[M+NH4]+ 563.22822 226.4
[M+K]+ 584.15756 228.5
[M+H-H2O]+ 528.19166 215.0
[M+HCOO]- 590.19260 231.8
[M+CH3COO]- 604.20825 254.0
[M+Na-2H]- 566.16907 221.4
[M]+ 545.19385 238.1
[M]- 545.19495 238.1
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.