CID 6918312

E-1010

Structural Information

Molecular Formula
C19H29N3O5S
SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)[C@@H]([C@@H]4CCNC4)O)C(=O)O)[C@@H](C)O
InChI
InChI=1S/C19H29N3O5S/c1-8-14-13(9(2)23)18(25)22(14)15(19(26)27)17(8)28-11-5-12(21-7-11)16(24)10-3-4-20-6-10/h8-14,16,20-21,23-24H,3-7H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,12+,13-,14-,16-/m1/s1
InChIKey
QYOLGBCSUXWEKY-ANTKKXPTSA-N
Compound name
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[(R)-hydroxy-[(3R)-pyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-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

4
References

64
Patents

411.1828 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.19008 198.7
[M+Na]+ 434.17202 197.8
[M-H]- 410.17552 198.7
[M+NH4]+ 429.21662 201.9
[M+K]+ 450.14596 197.5
[M+H-H2O]+ 394.18006 188.7
[M+HCOO]- 456.18100 198.0
[M+CH3COO]- 470.19665 216.9
[M+Na-2H]- 432.15747 184.6
[M]+ 411.18225 202.5
[M]- 411.18335 202.5
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