CID 6918384

Hmr-3787

Structural Information

Molecular Formula
C41H62FN5O10
SMILES
CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@](C(=O)O1)(C)F)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)CCCCN4C=NC5=C4N=CC=C5)C
InChI
InChI=1S/C41H62FN5O10/c1-12-29-41(8)32(47(38(52)57-41)19-14-13-18-46-22-44-27-16-15-17-43-35(27)46)25(4)30(48)23(2)21-39(6,53-11)34(26(5)33(50)40(7,42)37(51)55-29)56-36-31(49)28(45(9)10)20-24(3)54-36/h15-17,22-26,28-29,31-32,34,36,49H,12-14,18-21H2,1-11H3/t23-,24-,25+,26+,28+,29-,31-,32-,34-,36+,39-,40+,41-/m1/s1
InChIKey
NRYQCCZBHGMXIN-SAWHFZNOSA-N
Compound name
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

803.44806 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.45534 262.5
[M+Na]+ 826.43728 268.5
[M-H]- 802.44078 257.6
[M+NH4]+ 821.48188 262.7
[M+K]+ 842.41122 251.1
[M+H-H2O]+ 786.44532 245.8
[M+HCOO]- 848.44626 264.0
[M+CH3COO]- 862.46191 267.3
[M+Na-2H]- 824.42273 272.5
[M]+ 803.44751 271.5
[M]- 803.44861 271.5
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.