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

4
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

patents stripe