CID 134158045

Chembl3988904

Structural Information

Molecular Formula
C39H49N3O23S
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=C(C(=C(C=C5)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)O)O)O)O)O
InChI
InChI=1S/C39H49N3O23S/c1-13-25(49)29(53)31(55)38(62-13)61-11-21-27(51)30(54)32(56)39(64-21)65-34-28(52)24-19(45)8-14(60-7-6-43)9-20(24)63-33(34)15-2-4-18(44)26(50)35(15)66-12-17(36(57)41-10-23(47)48)42-22(46)5-3-16(40)37(58)59/h2,4,8-9,13,16-17,21,25,27,29-32,38-39,43-45,49-51,53-56H,3,5-7,10-12,40H2,1H3,(H,41,57)(H,42,46)(H,47,48)(H,58,59)/t13-,16-,17-,21+,25-,27+,29+,30-,31+,32+,38+,39-/m0/s1
InChIKey
UHYDBRGABTXPDS-LGIWGDEMSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2,3-dihydroxy-6-[5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-yl]phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

959.24774 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 960.25502 289.7
[M+Na]+ 982.23696 293.9
[M+NH4]+ 977.28156 293.9
[M+K]+ 998.21090 294.9
[M-H]- 958.24046 288.3
[M+Na-2H]- 980.22241 318.7
[M]+ 959.24719 292.7
[M]- 959.24829 292.7
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

No patent data available for this compound.