CID 5382548

4075-43-8

Structural Information

Molecular Formula
C42H56N2O13
SMILES
CC1/C=C/C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)CN5CCOCC5)\C
InChI
InChI=1S/C42H56N2O13/c1-20-11-10-12-21(2)41(52)43-32-27(19-44-14-17-54-18-15-44)36(49)29-30(37(32)50)35(48)25(6)39-31(29)40(51)42(8,57-39)55-16-13-28(53-9)22(3)38(56-26(7)45)24(5)34(47)23(4)33(20)46/h10-13,16,20,22-24,28,33-34,38,46-50H,14-15,17-19H2,1-9H3,(H,43,52)/b11-10+,16-13+,21-12+
InChIKey
BPZBJOPTNIGIOP-ASEQOTIBSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(morpholin-4-ylmethyl)-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

0
References

0
Patents

796.37823 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.38551 266.6
[M+Na]+ 819.36745 271.8
[M-H]- 795.37095 261.2
[M+NH4]+ 814.41205 266.8
[M+K]+ 835.34139 258.8
[M+H-H2O]+ 779.37549 253.6
[M+HCOO]- 841.37643 268.1
[M+CH3COO]- 855.39208 270.9
[M+Na-2H]- 817.35290 269.5
[M]+ 796.37768 276.6
[M]- 796.37878 276.6
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.