CID 135483835

Nsc143446

Structural Information

Molecular Formula
C44H61N3O12
SMILES
CCCN(CCC)/N=C/C1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C44H61N3O12/c1-12-18-47(19-13-2)45-21-29-34-39(53)32-31(38(29)52)33-41(27(8)37(32)51)59-44(10,42(33)54)57-20-17-30(56-11)24(5)40(58-28(9)48)26(7)36(50)25(6)35(49)22(3)15-14-16-23(4)43(55)46-34/h14-17,20-22,24-26,30,35-36,40,49-53H,12-13,18-19H2,1-11H3,(H,46,55)/b15-14+,20-17+,23-16-,45-21+/t22-,24+,25+,26+,30-,35-,36+,40+,44-/m0/s1
InChIKey
OHZIICRATCCRFN-MJCIDVIESA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(dipropylhydrazinylidene)methyl]-2,15,17,27,29-pentahydroxy-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

2
References

2
Patents

823.42554 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.43282 277.8
[M+Na]+ 846.41476 283.5
[M-H]- 822.41826 274.5
[M+NH4]+ 841.45936 278.9
[M+K]+ 862.38870 270.3
[M+H-H2O]+ 806.42280 263.5
[M+HCOO]- 868.42374 279.9
[M+CH3COO]- 882.43939 282.3
[M+Na-2H]- 844.40021 285.1
[M]+ 823.42499 292.4
[M]- 823.42609 292.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe