CID 9576840

Mt 520

Structural Information

Molecular Formula
C24H25N6O7S3
SMILES
C[N+]1=C2CCCC2=C(C=C1)SCC3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N/OCC(=O)O)/C5=CSC(=N5)N)SC3)C(=O)O
InChI
InChI=1S/C24H24N6O7S3/c1-29-6-5-15(12-3-2-4-14(12)29)38-8-11-9-39-22-18(21(34)30(22)19(11)23(35)36)27-20(33)17(28-37-7-16(31)32)13-10-40-24(25)26-13/h5-6,10,18,22H,2-4,7-9H2,1H3,(H4-,25,26,27,31,32,33,35,36)/p+1/b28-17+/t18-,22-/m1/s1
InChIKey
KAYODKQGOPMBKS-WEQDFQRJSA-O
Compound name
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

605.09467 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.10195 221.2
[M+Na]+ 628.08389 216.4
[M-H]- 604.08739 222.6
[M+NH4]+ 623.12849 215.7
[M+K]+ 644.05783 211.3
[M+H-H2O]+ 588.09193 210.3
[M+HCOO]- 650.09287 216.8
[M+CH3COO]- 664.10852 252.6
[M+Na-2H]- 626.06934 221.4
[M]+ 605.09412 229.0
[M]- 605.09522 229.0
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.