CID 6477004

Nsc143421

Structural Information

Molecular Formula
C44H58N2O13
SMILES
CC1/C=C/C=C(/C(=O)NC2=CC(=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)OCC(=O)N5CC(C5)(C)C)\C
InChI
InChI=1S/C44H58N2O13/c1-21-13-12-14-22(2)42(54)45-28-17-30(56-18-31(48)46-19-43(8,9)20-46)32-33(38(28)52)37(51)26(6)40-34(32)41(53)44(10,59-40)57-16-15-29(55-11)23(3)39(58-27(7)47)25(5)36(50)24(4)35(21)49/h12-17,21,23-25,29,35-36,39,49-52H,18-20H2,1-11H3,(H,45,54)/b13-12+,16-15+,22-14+
InChIKey
CEVUGZUUPXHCDH-KHLUFOHVSA-N
Compound name
[(9E,19E,21E)-27-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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

822.39386 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.40114 282.4
[M+Na]+ 845.38308 288.1
[M-H]- 821.38658 278.2
[M+NH4]+ 840.42768 282.6
[M+K]+ 861.35702 271.8
[M+H-H2O]+ 805.39112 267.4
[M+HCOO]- 867.39206 283.6
[M+CH3COO]- 881.40771 286.0
[M+Na-2H]- 843.36853 283.6
[M]+ 822.39331 292.6
[M]- 822.39441 292.6
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.