CID 154699842

Oegqypsshfuxkw-vnvdayijsa-n

Structural Information

Molecular Formula
C51H79NO14
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)OC)O)C)/C)O)OC)CO)C)C)OC
InChI
InChI=1S/C51H79NO14/c1-30-15-11-10-12-16-31(2)42(62-7)27-38-20-18-35(6)51(61,66-38)48(58)49(59)52-22-14-13-17-39(52)50(60)65-43(33(4)25-36-19-21-40(54)44(26-36)63-8)28-41(55)32(3)24-34(5)45(56)47(64-9)46(57)37(23-30)29-53/h10-12,15-16,24,30,32-33,35-40,42-45,47,53-54,56,61H,13-14,17-23,25-29H2,1-9H3/b12-10?,15-11-,31-16?,34-24-/t30-,32+,33+,35+,36-,37-,38-,39-,40+,42+,43-,44+,45+,47+,51+/m0/s1
InChIKey
OEGQYPSSHFUXKW-VNVDAYIJSA-N
Compound name
(1R,9S,12S,15R,16Z,18R,19R,21S,23R,24Z,30R,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-21-(hydroxymethyl)-19,30-dimethoxy-15,17,23,29,35-pentamethyl-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
1
Annotation Hits

0
References

0
Patents

929.55005 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.55733 306.7
[M+Na]+ 952.53927 310.7
[M-H]- 928.54277 301.6
[M+NH4]+ 947.58387 305.5
[M+K]+ 968.51321 289.4
[M+H-H2O]+ 912.54731 281.2
[M+HCOO]- 974.54825 306.0
[M+CH3COO]- 988.56390 308.4
[M+Na-2H]- 950.52472 324.5
[M]+ 929.54950 313.4
[M]- 929.55060 313.4
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.