CID 6444777

Nsc143428

Structural Information

Molecular Formula
C45H60N2O13
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)N(C)C5CCCC5)\C
InChI
InChI=1S/C45H60N2O13/c1-22-14-13-15-23(2)44(55)46-30-20-32(57-21-33(49)47(9)29-16-11-12-17-29)34-35(40(30)53)39(52)27(6)42-36(34)43(54)45(8,60-42)58-19-18-31(56-10)24(3)41(59-28(7)48)26(5)38(51)25(4)37(22)50/h13-15,18-20,22,24-26,29,31,37-38,41,50-53H,11-12,16-17,21H2,1-10H3,(H,46,55)/b14-13+,19-18+,23-15+
InChIKey
SHTDZEKKDUDXBC-WSDNBYAVSA-N
Compound name
[(9E,19E,21E)-27-[2-[cyclopentyl(methyl)amino]-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

836.40955 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.41683 283.2
[M+Na]+ 859.39877 288.9
[M-H]- 835.40227 281.5
[M+NH4]+ 854.44337 284.5
[M+K]+ 875.37271 278.1
[M+H-H2O]+ 819.40681 267.8
[M+HCOO]- 881.40775 285.4
[M+CH3COO]- 895.42340 287.7
[M+Na-2H]- 857.38422 286.3
[M]+ 836.40900 297.1
[M]- 836.41010 297.1
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.