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

1
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

patents stripe