CID 3059634

76899-86-0

Structural Information

Molecular Formula
C33H32N6O9S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=C(C=C3)O)NC(=O)C4=CC=C(NC4=O)C5=CC=C(C=C5)NC(=O)C6CCC(=O)N6)C(=O)O)C
InChI
InChI=1S/C33H32N6O9S/c1-33(2)25(32(47)48)39-30(46)24(31(39)49-33)38-29(45)23(16-5-9-18(40)10-6-16)37-27(43)19-11-12-20(36-26(19)42)15-3-7-17(8-4-15)34-28(44)21-13-14-22(41)35-21/h3-12,21,23-25,31,40H,13-14H2,1-2H3,(H,34,44)(H,35,41)(H,36,42)(H,37,43)(H,38,45)(H,47,48)/t21?,23?,24-,25+,31-/m1/s1
InChIKey
CAXZLDVXVDJOFE-OVGAHQMWSA-N
Compound name
(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[4-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-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

688.1951 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.20238 245.2
[M+Na]+ 711.18432 252.0
[M-H]- 687.18782 244.5
[M+NH4]+ 706.22892 248.3
[M+K]+ 727.15826 246.4
[M+H-H2O]+ 671.19236 225.3
[M+HCOO]- 733.19330 249.5
[M+CH3COO]- 747.20895 252.9
[M+Na-2H]- 709.16977 258.3
[M]+ 688.19455 273.0
[M]- 688.19565 273.0
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.