CID 154699923

Rgryvhkbwyxmgm-rkyzridusa-n

Structural Information

Molecular Formula
C50H77NO13
SMILES
C[C@@H]1CC[C@H]2C[C@H](C(=CC=C/C=C\[C@@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C\[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)O)O)C)/C)O)OC)C)C)C)OC
InChI
InChI=1S/C50H77NO13/c1-29-15-11-10-12-16-30(2)42(61-8)27-37-20-18-35(7)50(60,64-37)47(57)48(58)51-22-14-13-17-38(51)49(59)63-43(32(4)25-36-19-21-39(52)41(54)26-36)28-40(53)31(3)24-34(6)45(56)46(62-9)44(55)33(5)23-29/h10-12,15-16,24,29,31-33,35-39,41-43,45-46,52,54,56,60H,13-14,17-23,25-28H2,1-9H3/b12-10?,15-11-,30-16?,34-24-/t29-,31+,32+,33+,35+,36-,37-,38-,39+,41+,42+,43-,45+,46-,50+/m0/s1
InChIKey
RGRYVHKBWYXMGM-RKYZRIDUSA-N
Compound name
(1R,9S,12S,15R,16Z,18R,19R,21R,23R,24Z,30R,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

899.5395 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.546776 302.9
[M+Na]+ 922.528718 307.2
[M-H]- 898.532224 297.9
[M+NH4]+ 917.573323 301.9
[M+K]+ 938.502658 286.1
[M+H-H2O]+ 882.536760 277.4
[M+HCOO]- 944.537701 302.5
[M+CH3COO]- 958.553351 305.0
[M+Na-2H]- 920.514166 320.9
[M]+ 899.53895142 310.5
[M]- 899.54004858 310.5
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.