CID 23638043

Nsc608832

Structural Information

Molecular Formula
C57H69N3O16
SMILES
CC1=C2[C@H](C(=O)[C@@]3([C@H](CC4C(C3C([C@@](C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)OC(=O)CCCC(=O)NCCCN(C)C)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
InChI
InChI=1S/C57H69N3O16/c1-33-39(73-53(69)47(74-43(65)27-18-26-42(64)58-28-19-29-60(7)8)45(36-20-12-9-13-21-36)59-51(67)37-22-14-10-15-23-37)31-57(70)50(75-52(68)38-24-16-11-17-25-38)48-55(6,40(63)30-41-56(48,32-71-41)76-35(3)62)49(66)46(72-34(2)61)44(33)54(57,4)5/h9-17,20-25,39-41,45-48,50,63,70H,18-19,26-32H2,1-8H3,(H,58,64)(H,59,67)/t39?,40-,41?,45?,46+,47?,48?,50?,55+,56?,57+/m0/s1
InChIKey
USVPZOLOGOBWSS-LPUIKIFDSA-N
Compound name
[(1S,9S,10S,12R)-4,12-diacetyloxy-15-[3-benzamido-2-[5-[3-(dimethylamino)propylamino]-5-oxopentanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1051.4678 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1052.4751 294.1
[M+Na]+ 1074.4570 295.4
[M-H]- 1050.4605 296.6
[M+NH4]+ 1069.5016 295.5
[M+K]+ 1090.4310 288.9
[M+H-H2O]+ 1034.4651 285.9
[M+HCOO]- 1096.4660 295.9
[M+CH3COO]- 1110.4817 297.2
[M+Na-2H]- 1072.4425 308.3
[M]+ 1051.4673 307.2
[M]- 1051.4683 307.2
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.