CID 76972485

Temurtidum

Structural Information

Molecular Formula
C20H34N4O12
SMILES
C[C@H]([C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)NC(=O)[C@@H](C)O[C@H]([C@H](C=O)NC(=O)C)[C@@H]([C@@H](CO)O)O)O
InChI
InChI=1S/C20H34N4O12/c1-8(27)15(20(35)23-11(18(21)33)4-5-14(30)31)24-19(34)9(2)36-17(16(32)13(29)7-26)12(6-25)22-10(3)28/h6,8-9,11-13,15-17,26-27,29,32H,4-5,7H2,1-3H3,(H2,21,33)(H,22,28)(H,23,35)(H,24,34)(H,30,31)/t8-,9-,11-,12+,13-,15+,16-,17-/m1/s1
InChIKey
UGXDVELKRYZPDM-XLXQKPBQSA-N
Compound name
(4R)-4-[[(2S,3R)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2145
Patents

522.21735 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.224626 208.3
[M+Na]+ 545.206568 217.3
[M-H]- 521.210074 224.9
[M+NH4]+ 540.251173 217.2
[M+K]+ 561.180508 213.0
[M+H-H2O]+ 505.214610 207.0
[M+HCOO]- 567.215551 180.8
[M+CH3COO]- 581.231201 251.4
[M+Na-2H]- 543.192016 245.2
[M]+ 522.21680142 239.2
[M]- 522.21789858 239.2
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

patents stripe