CID 6475656

A-201316

Structural Information

Molecular Formula
C42H60N4O10
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/C4=CC5=CC=CC=C5N=C4)C)C)N(C(=O)O2)N)C
InChI
InChI=1S/C42H60N4O10/c1-11-32-42(8)36(46(43)40(51)56-42)25(4)33(47)23(2)21-41(7,52-18-14-15-28-20-29-16-12-13-17-30(29)44-22-28)37(26(5)34(48)27(6)38(50)54-32)55-39-35(49)31(45(9)10)19-24(3)53-39/h12-17,20,22-27,31-32,35-37,39,49H,11,18-19,21,43H2,1-10H3/b15-14+/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,41+,42-/m1/s1
InChIKey
HMKMZLGZMYVJAJ-HMMOOPTJSA-N
Compound name
(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.43097 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.43825 280.9
[M+Na]+ 803.42019 285.9
[M-H]- 779.42369 276.6
[M+NH4]+ 798.46479 281.4
[M+K]+ 819.39413 270.4
[M+H-H2O]+ 763.42823 263.7
[M+HCOO]- 825.42917 282.3
[M+CH3COO]- 839.44482 285.3
[M+Na-2H]- 801.40564 299.4
[M]+ 780.43042 293.7
[M]- 780.43152 293.7
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.