CID 9831087

Unii-bh33mux75n

Structural Information

Molecular Formula
C31H39N5O7S
SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1CN3C4=CC=CC5=C(C=CC(=C54)S3(=O)=O)CC[N+]67CC[N+](CC6)(CC7)CC(=O)N)C(=O)O)[C@@H](C)O
InChI
InChI=1S/C31H37N5O7S/c1-18-22(29(31(40)41)34-28(18)26(19(2)37)30(34)39)16-33-23-5-3-4-21-20(6-7-24(27(21)23)44(33,42)43)8-9-35-10-13-36(14-11-35,15-12-35)17-25(32)38/h3-7,18-19,26,28,37H,8-17H2,1-2H3,(H-2,32,38,40,41)/p+2/t18-,19+,26+,28+,35?,36?/m0/s1
InChIKey
OZZUXSWGWLPEBF-LXMDPDJXSA-P
Compound name
(4S,5R,6S)-3-[[9-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

625.257 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.26428 239.1
[M+Na]+ 648.24622 235.7
[M-H]- 624.24972 233.8
[M+NH4]+ 643.29082 242.1
[M+K]+ 664.22016 226.4
[M+H-H2O]+ 608.25426 230.6
[M+HCOO]- 670.25520 227.1
[M+CH3COO]- 684.27085 252.4
[M+Na-2H]- 646.23167 243.9
[M]+ 625.25645 249.5
[M]- 625.25755 249.5
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

patents stripe