CID 24846537

96593-30-5

Structural Information

Molecular Formula
C25H26N4O7S
SMILES
C/C=C/C1=CC=C(C(=O)N1)C(=O)NC(C2=CC=C(C=C2)O)C(=O)N[C@@H]3[C@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
InChI
InChI=1S/C25H26N4O7S/c1-4-5-13-8-11-15(19(31)26-13)20(32)27-16(12-6-9-14(30)10-7-12)21(33)28-17-22(34)29-18(24(35)36)25(2,3)37-23(17)29/h4-11,16-18,23,30H,1-3H3,(H,26,31)(H,27,32)(H,28,33)(H,35,36)/b5-4+/t16?,17-,18-,23-/m0/s1
InChIKey
IVSPTWGGVGICLA-VSMLDZSMSA-N
Compound name
(2S,5S,6S)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[(E)-prop-1-enyl]-1H-pyridine-3-carbonyl]amino]acetyl]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

526.1522 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.15948 228.3
[M+Na]+ 549.14142 227.9
[M-H]- 525.14492 230.7
[M+NH4]+ 544.18602 226.1
[M+K]+ 565.11536 227.5
[M+H-H2O]+ 509.14946 214.1
[M+HCOO]- 571.15040 232.9
[M+CH3COO]- 585.16605 246.8
[M+Na-2H]- 547.12687 221.4
[M]+ 526.15165 237.0
[M]- 526.15275 237.0
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.