CID 6474025

Nsc262185

Structural Information

Molecular Formula
C39H52N2O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(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)O)CNC)/C
InChI
InChI=1S/C39H52N2O12/c1-17-12-11-13-18(2)38(49)41-29-24(16-40-9)33(46)26-27(34(29)47)32(45)22(6)36-28(26)37(48)39(8,53-36)51-15-14-25(50-10)19(3)35(52-23(7)42)21(5)31(44)20(4)30(17)43/h11-15,17,19-21,25,30-31,35,40,43-47H,16H2,1-10H3,(H,41,49)/b12-11+,15-14+,18-13-/t17-,19+,20+,21+,25-,30-,31+,35+,39-/m0/s1
InChIKey
QKOQHNFJQIUIDQ-NASBSWOMSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(methylaminomethyl)-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

740.35205 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.35933 266.8
[M+Na]+ 763.34127 272.9
[M-H]- 739.34477 262.7
[M+NH4]+ 758.38587 267.6
[M+K]+ 779.31521 260.1
[M+H-H2O]+ 723.34931 253.0
[M+HCOO]- 785.35025 268.9
[M+CH3COO]- 799.36590 271.7
[M+Na-2H]- 761.32672 271.6
[M]+ 740.35150 278.5
[M]- 740.35260 278.5
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.