CID 6444770

17555-11-2

Structural Information

Molecular Formula
C43H58N2O13
SMILES
CC1/C=C/C=C(/C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2N(C)CC5CCCO5)O)O)\C
InChI
InChI=1S/C43H58N2O13/c1-20-13-11-14-21(2)42(53)44-32-33(45(9)19-27-15-12-17-55-27)38(51)29-30(37(32)50)36(49)25(6)40-31(29)41(52)43(8,58-40)56-18-16-28(54-10)22(3)39(57-26(7)46)24(5)35(48)23(4)34(20)47/h11,13-14,16,18,20,22-24,27-28,34-35,39,47-51H,12,15,17,19H2,1-10H3,(H,44,53)/b13-11+,18-16+,21-14+
InChIKey
JMEBPXMKRAVPSN-DUTYSBGESA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[methyl(oxolan-2-ylmethyl)amino]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

810.39386 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.40114 269.6
[M+Na]+ 833.38308 275.3
[M-H]- 809.38658 267.3
[M+NH4]+ 828.42768 271.1
[M+K]+ 849.35702 266.2
[M+H-H2O]+ 793.39112 256.9
[M+HCOO]- 855.39206 272.2
[M+CH3COO]- 869.40771 274.8
[M+Na-2H]- 831.36853 274.4
[M]+ 810.39331 282.8
[M]- 810.39441 282.8
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.