CID 9588785

143667-51-0

Structural Information

Molecular Formula
C28H29N5O7S
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(=C(C=C4)O)CC=C)C(=O)O)C
InChI
InChI=1S/C28H29N5O7S/c1-4-8-16-13-17(11-12-18(16)34)23(36)32-29-14-19(35)30-20(15-9-6-5-7-10-15)24(37)31-21-25(38)33-22(27(39)40)28(2,3)41-26(21)33/h4-7,9-14,20-22,26,34H,1,8H2,2-3H3,(H,30,35)(H,31,37)(H,32,36)(H,39,40)/b29-14+/t20?,21-,22+,26-/m1/s1
InChIKey
ZHXCMYBPMIJECL-ZKRHRMEXSA-N
Compound name
(2S,5R,6R)-6-[[2-[[(2E)-2-[(4-hydroxy-3-prop-2-enylbenzoyl)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

579.1788 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.18608 242.4
[M+Na]+ 602.16802 240.5
[M+NH4]+ 597.21262 239.7
[M+K]+ 618.14196 238.6
[M-H]- 578.17152 240.1
[M+Na-2H]- 600.15347 240.6
[M]+ 579.17825 239.8
[M]- 579.17935 239.8
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.