CID 6480358

(1r,2r,4r,6r,7r,8r,10r,13r,14s)-7-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[(e)-4-phenylbut-3-enyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone

Structural Information

Molecular Formula
C41H62N2O10
SMILES
CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CC/C=C/C4=CC=CC=C4)C
InChI
InChI=1S/C41H62N2O10/c1-12-31-41(8)35(43(39(48)53-41)21-17-16-20-29-18-14-13-15-19-29)26(4)32(44)24(2)23-40(7,49-11)36(27(5)33(45)28(6)37(47)51-31)52-38-34(46)30(42(9)10)22-25(3)50-38/h13-16,18-20,24-28,30-31,34-36,38,46H,12,17,21-23H2,1-11H3/b20-16+/t24-,25-,26+,27+,28-,30+,31-,34-,35-,36-,38+,40-,41-/m1/s1
InChIKey
CAJNGWNZILYQDV-VWNQYXOWSA-N
Compound name
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-4-phenylbut-3-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

742.4404 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.44768 271.5
[M+Na]+ 765.42962 274.1
[M-H]- 741.43312 279.6
[M+NH4]+ 760.47422 267.5
[M+K]+ 781.40356 276.4
[M+H-H2O]+ 725.43766 269.2
[M+HCOO]- 787.43860 272.6
[M+CH3COO]- 801.45425 294.4
[M+Na-2H]- 763.41507 294.6
[M]+ 742.43985 283.7
[M]- 742.44095 283.7
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

No patent data available for this compound.