CID 155293168

Ns00073692

Structural Information

Molecular Formula
C52H76N2O13
SMILES
CC[C@@H]1C=C([C@H]([C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)OC5=CC6=C(C=C5)N(C=C6)C)/C)O)C)OC)OC)C)O)C
InChI
InChI=1S/C52H76N2O13/c1-11-35-23-29(2)46(57)30(3)24-44(63-9)48-45(64-10)25-32(5)52(61,67-48)49(58)50(59)54-20-13-12-14-39(54)51(60)66-47(33(6)40(55)28-41(35)56)31(4)22-34-15-18-42(43(26-34)62-8)65-37-16-17-38-36(27-37)19-21-53(38)7/h16-17,19,21-23,27,30,32-35,39-40,42-48,55,57,61H,11-15,18,20,24-26,28H2,1-10H3/b29-23?,31-22+/t30-,32-,33-,34+,35-,39+,40+,42-,43-,44+,45+,46-,47-,48-,52-/m1/s1
InChIKey
APSPCHLQXFEUHG-MJZMDZQPSA-N
Compound name
(1R,9S,12S,13R,14S,17R,20S,21R,23S,24R,25S,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-(1-methylindol-5-yl)oxycyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

936.5347 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.54198 308.0
[M+Na]+ 959.52392 313.4
[M-H]- 935.52742 303.5
[M+NH4]+ 954.56852 307.8
[M+K]+ 975.49786 295.4
[M+H-H2O]+ 919.53196 286.2
[M+HCOO]- 981.53290 308.2
[M+CH3COO]- 995.54855 310.5
[M+Na-2H]- 957.50937 320.7
[M]+ 936.53415 317.8
[M]- 936.53525 317.8
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.