CID 9575741

(cyclohexyl-trihydroxy-methoxy-heptamethyl-trioxo-[?]yl) acetate

Structural Information

Molecular Formula
C44H55N3O11
SMILES
C[C@H]1/C=C/C=C(\C(=O)N=C2C3=C(C4=C(C2=O)C(=C(C5=C4C(=O)[C@](O5)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)N=C(N3)C6CCCCC6)/C
InChI
InChI=1S/C44H55N3O11/c1-20-14-13-15-21(2)43(54)47-34-33-32(45-42(46-33)27-16-11-10-12-17-27)29-30(38(34)52)37(51)25(6)40-31(29)41(53)44(8,58-40)56-19-18-28(55-9)22(3)39(57-26(7)48)24(5)36(50)23(4)35(20)49/h13-15,18-20,22-24,27-28,35-36,39,49-51H,10-12,16-17H2,1-9H3,(H,45,46)/b14-13+,19-18+,21-15-,47-34?/t20-,22+,23+,24+,28-,35-,36+,39+,44-/m0/s1
InChIKey
QYEZXCHMJKMULG-WDDWPVPISA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-28-cyclohexyl-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxo-8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,24,26(30),28-nonaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

801.38367 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.39095 273.1
[M+Na]+ 824.37289 280.4
[M-H]- 800.37639 269.1
[M+NH4]+ 819.41749 274.1
[M+K]+ 840.34683 266.3
[M+H-H2O]+ 784.38093 253.3
[M+HCOO]- 846.38187 275.1
[M+CH3COO]- 860.39752 278.1
[M+Na-2H]- 822.35834 278.5
[M]+ 801.38312 286.1
[M]- 801.38422 286.1
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.