CID 166639500

156223-31-3

Structural Information

Molecular Formula
C50H77NO13
SMILES
C[C@@H]1CC[C@H]2CC(/C(=C\C=C\C=C[C@H](C[C@H](C(=O)C([C@@H](/C(=C/[C@H](C(=O)CC(OC(=O)[C@@H]3CCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC
InChI
InChI=1S/C50H77NO13/c1-29-15-12-11-13-16-30(2)41(60-8)27-37-20-18-35(7)50(59,64-37)47(56)48(57)51-22-14-17-38(51)49(58)63-42(32(4)25-36-19-21-39(52)43(26-36)61-9)28-40(53)31(3)24-34(6)45(55)46(62-10)44(54)33(5)23-29/h11-13,15-16,24,29,31-33,35-39,41-43,45-46,52,55,59H,14,17-23,25-28H2,1-10H3/b13-11+,15-12?,30-16-,34-24+/t29-,31-,32-,33-,35-,36+,37+,38+,39-,41?,42?,43-,45-,46?,50-/m1/s1
InChIKey
RUAWAUYKGXTUTF-AKSMQARFSA-N
Compound name
(1R,8S,14R,15E,17R,20R,22S,25E,27Z,31S,34R)-1,17-dihydroxy-11-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-18,29-dimethoxy-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriaconta-15,23,25,27-tetraene-2,3,9,13,19-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

899.5395 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.546776 300.4
[M+Na]+ 922.528718 305.4
[M-H]- 898.532224 297.1
[M+NH4]+ 917.573323 300.1
[M+K]+ 938.502658 287.2
[M+H-H2O]+ 882.536760 275.1
[M+HCOO]- 944.537701 300.7
[M+CH3COO]- 958.553351 303.2
[M+Na-2H]- 920.514166 315.3
[M]+ 899.53895142 307.5
[M]- 899.54004858 307.5
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.