CID 3049681

T 1224

Structural Information

Molecular Formula
C24H29N5O7S
SMILES
CCCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
InChI
InChI=1S/C24H29N5O7S/c1-4-10-27-11-12-28(20(33)19(27)32)23(36)26-14(13-8-6-5-7-9-13)17(30)25-15-18(31)29-16(22(34)35)24(2,3)37-21(15)29/h5-9,14-16,21H,4,10-12H2,1-3H3,(H,25,30)(H,26,36)(H,34,35)/t14?,15-,16+,21-/m1/s1
InChIKey
ONGHZPONCZIAJY-KHYDYBCDSA-N
Compound name
(2S,5R,6R)-6-[[2-[(2,3-dioxo-4-propylpiperazine-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

531.1788 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.18608 225.5
[M+Na]+ 554.16802 223.8
[M-H]- 530.17152 228.2
[M+NH4]+ 549.21262 223.0
[M+K]+ 570.14196 225.2
[M+H-H2O]+ 514.17606 211.2
[M+HCOO]- 576.17700 228.2
[M+CH3COO]- 590.19265 251.3
[M+Na-2H]- 552.15347 217.9
[M]+ 531.17825 233.9
[M]- 531.17935 233.9
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.