CID 497835

Dcstpc

Structural Information

Molecular Formula
C22H36N6O11S2
SMILES
C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)N)O
InChI
InChI=1S/C22H36N6O11S2/c1-9(30)16(21(37)28-4-2-3-14(28)20(36)26-13(8-41)22(38)39)27-18(34)11(6-29)24-19(35)12(7-40)25-17(33)10(23)5-15(31)32/h9-14,16,29-30,40-41H,2-8,23H2,1H3,(H,24,35)(H,25,33)(H,26,36)(H,27,34)(H,31,32)(H,38,39)/t9-,10+,11+,12+,13+,14+,16+/m1/s1
InChIKey
FKSNJMVWUQMDII-HGHOOIRYSA-N
Compound name
(3S)-3-amino-4-[[(2R)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

624.18835 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.19563 229.2
[M+Na]+ 647.17757 229.5
[M-H]- 623.18107 232.1
[M+NH4]+ 642.22217 232.3
[M+K]+ 663.15151 227.9
[M+H-H2O]+ 607.18561 211.7
[M+HCOO]- 669.18655 233.6
[M+CH3COO]- 683.20220 266.7
[M+Na-2H]- 645.16302 258.4
[M]+ 624.18780 265.8
[M]- 624.18890 265.8
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