CID 10069633

1053703-36-8

Structural Information

Molecular Formula
C17H27N3O6S
SMILES
C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)N(C)C)C(=O)O)[C@@H]([C@@H](C)O)C(=O)O
InChI
InChI=1S/C17H27N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-12,18-19,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t7-,8-,9+,10+,11-,12-/m1/s1
InChIKey
ILVWWUFTACAPIZ-PQTSNVLCSA-N
Compound name
(2S,3R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

401.16205 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.16933 193.6
[M+Na]+ 424.15127 194.3
[M-H]- 400.15477 192.3
[M+NH4]+ 419.19587 202.4
[M+K]+ 440.12521 192.8
[M+H-H2O]+ 384.15931 188.1
[M+HCOO]- 446.16025 197.3
[M+CH3COO]- 460.17590 217.6
[M+Na-2H]- 422.13672 181.8
[M]+ 401.16150 191.1
[M]- 401.16260 191.1
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.