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 243.1
[M+Na]+ 602.16802 239.0
[M-H]- 578.17152 247.9
[M+NH4]+ 597.21262 239.9
[M+K]+ 618.14196 240.7
[M+H-H2O]+ 562.17606 227.1
[M+HCOO]- 624.17700 251.4
[M+CH3COO]- 638.19265 264.9
[M+Na-2H]- 600.15347 237.0
[M]+ 579.17825 252.1
[M]- 579.17935 252.1
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.