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
1
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 192.2
[M+Na]+ 424.15127 192.5
[M+NH4]+ 419.19587 193.1
[M+K]+ 440.12521 196.6
[M-H]- 400.15477 187.6
[M+Na-2H]- 422.13672 187.6
[M]+ 401.16150 190.2
[M]- 401.16260 190.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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