CID 3002150

Hmr 3004

Structural Information

Molecular Formula
C43H64N4O10
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)NCCCC4=CC=NC5=CC=CC=C45)C
InChI
InChI=1S/C43H64N4O10/c1-12-33-43(8)37(47(41(52)57-43)45-20-15-16-29-19-21-44-31-18-14-13-17-30(29)31)26(4)34(48)24(2)23-42(7,53-11)38(27(5)35(49)28(6)39(51)55-33)56-40-36(50)32(46(9)10)22-25(3)54-40/h13-14,17-19,21,24-28,32-33,36-38,40,45,50H,12,15-16,20,22-23H2,1-11H3/t24-,25-,26+,27+,28-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1
InChIKey
NEXGHZNDZNYBRI-NMKVRTCCSA-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-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

39
References

19
Patents

796.4622 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.46948 285.2
[M+Na]+ 819.45142 290.3
[M-H]- 795.45492 280.9
[M+NH4]+ 814.49602 285.7
[M+K]+ 835.42536 274.3
[M+H-H2O]+ 779.45946 268.0
[M+HCOO]- 841.46040 286.5
[M+CH3COO]- 855.47605 308.2
[M+Na-2H]- 817.43687 303.9
[M]+ 796.46165 297.9
[M]- 796.46275 297.9
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