CID 9588782

143667-43-0

Structural Information

Molecular Formula
C25H25N5O7S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)/C=N/NC(=O)C4=CC=CC=C4O)C(=O)O)C
InChI
InChI=1S/C25H25N5O7S/c1-25(2)19(24(36)37)30-22(35)18(23(30)38-25)28-21(34)17(13-8-4-3-5-9-13)27-16(32)12-26-29-20(33)14-10-6-7-11-15(14)31/h3-12,17-19,23,31H,1-2H3,(H,27,32)(H,28,34)(H,29,33)(H,36,37)/b26-12+/t17?,18-,19+,23-/m1/s1
InChIKey
MOEJZLIAZWZOTB-YDXRUBABSA-N
Compound name
(2S,5R,6R)-6-[[2-[[(2E)-2-[(2-hydroxybenzoyl)hydrazinylidene]acetyl]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

539.14746 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.15474 230.1
[M+Na]+ 562.13668 226.4
[M-H]- 538.14018 235.2
[M+NH4]+ 557.18128 228.4
[M+K]+ 578.11062 229.0
[M+H-H2O]+ 522.14472 214.2
[M+HCOO]- 584.14566 239.5
[M+CH3COO]- 598.16131 255.9
[M+Na-2H]- 560.12213 225.9
[M]+ 539.14691 238.6
[M]- 539.14801 238.6
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.