CID 135483938

Nci 144-128

Structural Information

Molecular Formula
C50H57N3O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N(C5=CC=CC=C5)C6=CC=CC=C6)/C
InChI
InChI=1S/C50H57N3O12/c1-26-17-16-18-27(2)49(61)52-40-35(25-51-53(33-19-12-10-13-20-33)34-21-14-11-15-22-34)44(58)37-38(45(40)59)43(57)31(6)47-39(37)48(60)50(8,65-47)63-24-23-36(62-9)28(3)46(64-32(7)54)30(5)42(56)29(4)41(26)55/h10-26,28-30,36,41-42,46,55-59H,1-9H3,(H,52,61)/b17-16+,24-23+,27-18-,51-25+/t26-,28+,29+,30+,36-,41-,42+,46+,50-/m0/s1
InChIKey
DHCPFFIUSWILHF-AGCWWBCRSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(diphenylhydrazinylidene)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

0
References

0
Patents

891.3942 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.40148 285.5
[M+Na]+ 914.38342 293.4
[M-H]- 890.38692 284.2
[M+NH4]+ 909.42802 287.8
[M+K]+ 930.35736 279.3
[M+H-H2O]+ 874.39146 269.5
[M+HCOO]- 936.39240 288.6
[M+CH3COO]- 950.40805 290.8
[M+Na-2H]- 912.36887 293.1
[M]+ 891.39365 306.9
[M]- 891.39475 306.9
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.