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]+ 900.54678 300.4
[M+Na]+ 922.52872 305.4
[M-H]- 898.53222 297.1
[M+NH4]+ 917.57332 300.1
[M+K]+ 938.50266 287.2
[M+H-H2O]+ 882.53676 275.1
[M+HCOO]- 944.53770 300.7
[M+CH3COO]- 958.55335 303.2
[M+Na-2H]- 920.51417 315.3
[M]+ 899.53895 307.5
[M]- 899.54005 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.