CID 9575739

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

Structural Information

Molecular Formula
C42H53N3O11
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)CC(C)C)/C
InChI
InChI=1S/C42H53N3O11/c1-18(2)17-27-43-31-28-29-36(49)24(8)39-30(28)40(51)42(10,56-39)54-16-15-26(53-11)21(5)38(55-25(9)46)23(7)35(48)22(6)34(47)19(3)13-12-14-20(4)41(52)45-33(37(29)50)32(31)44-27/h12-16,18-19,21-23,26,34-35,38,47-49H,17H2,1-11H3,(H,43,44)/b13-12+,16-15+,20-14-,45-33?/t19-,21+,22+,23+,26-,34-,35+,38+,42-/m0/s1
InChIKey
DOQQAVCUXKLWNM-JGKCPALBSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-28-(2-methylpropyl)-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

775.368 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.37528 266.2
[M+Na]+ 798.35722 273.8
[M-H]- 774.36072 263.4
[M+NH4]+ 793.40182 267.7
[M+K]+ 814.33116 258.6
[M+H-H2O]+ 758.36526 247.4
[M+HCOO]- 820.36620 268.9
[M+CH3COO]- 834.38185 272.0
[M+Na-2H]- 796.34267 272.4
[M]+ 775.36745 281.3
[M]- 775.36855 281.3
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.