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]+ 960.255016 306.6
[M+Na]+ 982.236958 307.4
[M-H]- 958.240464 309.1
[M+NH4]+ 977.281563 308.9
[M+K]+ 998.210898 305.1
[M+H-H2O]+ 942.245000 298.1
[M+HCOO]- 1004.245941 308.9
[M+CH3COO]- 1018.261591 311.1
[M+Na-2H]- 980.222406 338.5
[M]+ 959.24719142 325.3
[M]- 959.24828858 325.3
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.