CID 135483853

Nsc217965

Structural Information

Molecular Formula
C55H74N4O12
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/N5C(CN(CC5C)CC6=CC=C(C=C6)C(C)(C)C)C)/C
InChI
InChI=1S/C55H74N4O12/c1-28-16-15-17-29(2)53(67)57-44-39(24-56-59-30(3)25-58(26-31(59)4)27-37-18-20-38(21-19-37)54(10,11)12)48(64)41-42(49(44)65)47(63)35(8)51-43(41)52(66)55(13,71-51)69-23-22-40(68-14)32(5)50(70-36(9)60)34(7)46(62)33(6)45(28)61/h15-24,28,30-34,40,45-46,50,61-65H,25-27H2,1-14H3,(H,57,67)/b16-15+,23-22+,29-17-,56-24+/t28-,30?,31?,32+,33+,34+,40-,45-,46+,50+,55-/m0/s1
InChIKey
JRBPTKXYBYPCOC-VKAMUYRDSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[4-[(4-tert-butylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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

982.53033 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.53761 305.4
[M+Na]+ 1005.5195 313.1
[M-H]- 981.52305 300.9
[M+NH4]+ 1000.5642 306.3
[M+K]+ 1021.4935 295.2
[M+H-H2O]+ 965.52759 289.5
[M+HCOO]- 1027.5285 306.7
[M+CH3COO]- 1041.5442 308.5
[M+Na-2H]- 1003.5050 308.0
[M]+ 982.52978 320.9
[M]- 982.53088 320.9
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.