CID 3013049

Sq-641

Structural Information

Molecular Formula
C34H51N5O13
SMILES
CCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)[C@H](C(=O)N)O[C@@H]3[C@H]([C@H](C=C(O3)C(=O)N[C@H]4CCC[C@H](NC4=O)C)O)O)OC
InChI
InChI=1S/C34H51N5O13/c1-4-5-6-7-8-9-10-14-23(42)50-28-25(48-3)26(51-32(28)39-16-15-22(41)38-34(39)47)27(29(35)44)52-33-24(43)20(40)17-21(49-33)31(46)37-19-13-11-12-18(2)36-30(19)45/h15-20,24-28,32-33,40,43H,4-14H2,1-3H3,(H2,35,44)(H,36,45)(H,37,46)(H,38,41,47)/t18-,19+,20+,24+,25-,26+,27-,28-,32-,33-/m1/s1
InChIKey
MTVCVDHANKHRCR-MNJNIPBHSA-N
Compound name
[(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

5
Patents

737.3483 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.35558 253.2
[M+Na]+ 760.33752 246.9
[M-H]- 736.34102 244.3
[M+NH4]+ 755.38212 249.0
[M+K]+ 776.31146 234.3
[M+H-H2O]+ 720.34556 233.6
[M+HCOO]- 782.34650 250.4
[M+CH3COO]- 796.36215 253.9
[M+Na-2H]- 758.32297 265.6
[M]+ 737.34775 259.6
[M]- 737.34885 259.6
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