CID 9957177

Chebi:232091

Structural Information

Molecular Formula
C19H31N5O8S
SMILES
CC[C@H](C)[C@@H](C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@H](C[C@@H]2[C@H]1CN(C=C2C(=O)N)C)O)C(=O)O)N
InChI
InChI=1S/C19H31N5O8S/c1-4-9(2)15(20)17(28)23-33(31,32)8-14(26)22-19(18(29)30)12-7-24(3)6-11(16(21)27)10(12)5-13(19)25/h6,9-10,12-13,15,25H,4-5,7-8,20H2,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,29,30)/t9-,10-,12+,13-,15-,19+/m0/s1
InChIKey
HDXFGBFIEQUETL-IVWWPFAYSA-N
Compound name
(4aR,6S,7R,7aS)-7-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]sulfamoyl]acetyl]amino]-4-carbamoyl-6-hydroxy-2-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

489.18933 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.19661 203.0
[M+Na]+ 512.17855 201.9
[M-H]- 488.18205 200.4
[M+NH4]+ 507.22315 209.9
[M+K]+ 528.15249 202.6
[M+H-H2O]+ 472.18659 198.8
[M+HCOO]- 534.18753 208.3
[M+CH3COO]- 548.20318 244.9
[M+Na-2H]- 510.16400 200.0
[M]+ 489.18878 201.2
[M]- 489.18988 201.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.