CID 131833975

(1r,16z,24z,29z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0,.0(2),(2)]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone

Structural Information

Molecular Formula
C51H79NO14
SMILES
CC1CCC2CC(/C(=C\C3C(O3)/C=C\C(CC(C(=O)C(C(/C(=C\C(C(=O)CC(OC(=O)C4CCCCN4C(=O)C(=O)[C@@]1(O2)O)C(C)CC5CCC(C(C5)OC)O)C)/C)O)OC)C)C)/C)OC
InChI
InChI=1S/C51H79NO14/c1-28-14-19-40-44(64-40)24-31(4)41(61-8)26-36-17-15-34(7)51(60,66-36)48(57)49(58)52-20-12-11-13-37(52)50(59)65-42(30(3)23-35-16-18-38(53)43(25-35)62-9)27-39(54)29(2)22-33(6)46(56)47(63-10)45(55)32(5)21-28/h14,19,22,24,28-30,32,34-38,40-44,46-47,53,56,60H,11-13,15-18,20-21,23,25-27H2,1-10H3/b19-14-,31-24-,33-22-/t28?,29?,30?,32?,34?,35?,36?,37?,38?,40?,41?,42?,43?,44?,46?,47?,51-/m1/s1
InChIKey
BVWYFFNZCOYQSA-RVTOTPHVSA-N
Compound name
(1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.04,9.026,28]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

929.55005 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.55733 290.8
[M+Na]+ 952.53927 296.2
[M-H]- 928.54277 286.0
[M+NH4]+ 947.58387 290.3
[M+K]+ 968.51321 276.2
[M+H-H2O]+ 912.54731 267.7
[M+HCOO]- 974.54825 291.2
[M+CH3COO]- 988.56390 293.9
[M+Na-2H]- 950.52472 310.5
[M]+ 929.54950 297.5
[M]- 929.55060 297.5
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.