CID 479074

Te-802

Structural Information

Molecular Formula
C33H55N3O9
SMILES
CC[C@@H]1[C@@]2([C@H]3[C@H](C(=NCCN3C(=O)O2)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)OC)C)C)C
InChI
InChI=1S/C33H55N3O9/c1-12-23-33(8)27-19(4)24(34-13-14-36(27)31(40)45-33)17(2)16-32(7,41-11)28(20(5)25(37)21(6)29(39)43-23)44-30-26(38)22(35(9)10)15-18(3)42-30/h17-23,26-28,30,38H,12-16H2,1-11H3/t17-,18-,19+,20+,21-,22+,23-,26-,27-,28-,30+,32-,33-/m1/s1
InChIKey
JUXBXTDPLFNOCQ-NBQPNFJYSA-N
Compound name
(2R,4R,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

637.39386 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.40114 250.0
[M+Na]+ 660.38308 253.4
[M-H]- 636.38658 254.4
[M+NH4]+ 655.42768 250.9
[M+K]+ 676.35702 258.7
[M+H-H2O]+ 620.39112 247.1
[M+HCOO]- 682.39206 248.9
[M+CH3COO]- 696.40771 272.6
[M+Na-2H]- 658.36853 241.4
[M]+ 637.39331 251.0
[M]- 637.39441 251.0
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