CID 6451071

Nsc 143441

Structural Information

Molecular Formula
C45H58N2O13
SMILES
CCCN(CC#C)C(=O)COC1=C2C3=C(C(=C1)NC(=O)/C(=C\C=C/C(C(C(C(C(C(C(C(/C=C\OC4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O
InChI
InChI=1S/C45H58N2O13/c1-12-18-47(19-13-2)33(49)22-57-32-21-30-40(53)35-34(32)36-42(28(8)39(35)52)60-45(10,43(36)54)58-20-17-31(56-11)25(5)41(59-29(9)48)27(7)38(51)26(6)37(50)23(3)15-14-16-24(4)44(55)46-30/h1,14-17,20-21,23,25-27,31,37-38,41,50-53H,13,18-19,22H2,2-11H3,(H,46,55)/b15-14-,20-17-,24-16-
InChIKey
JVUPYECDPPYQHV-LFFDSNSBSA-N
Compound name
[(9Z,19Z,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-27-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethoxy]-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

834.39386 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.40114 290.3
[M+Na]+ 857.38308 294.2
[M-H]- 833.38658 282.6
[M+NH4]+ 852.42768 289.4
[M+K]+ 873.35702 280.6
[M+H-H2O]+ 817.39112 275.3
[M+HCOO]- 879.39206 290.2
[M+CH3COO]- 893.40771 292.2
[M+Na-2H]- 855.36853 293.2
[M]+ 834.39331 301.2
[M]- 834.39441 301.2
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.