CID 135483833

Nsc239381

Structural Information

Molecular Formula
C51H74N4O12
SMILES
CCCCCCCCN1CCCN(CC1)/N=C/C2=C3C(=C4C(=C2O)C5=C(C(=C4O)C)O[C@@](C5=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)N3)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C51H74N4O12/c1-11-12-13-14-15-16-22-54-23-18-24-55(26-25-54)52-28-36-41-46(61)39-38(45(36)60)40-48(34(7)44(39)59)67-51(9,49(40)62)65-27-21-37(64-10)31(4)47(66-35(8)56)33(6)43(58)32(5)42(57)29(2)19-17-20-30(3)50(63)53-41/h17,19-21,27-29,31-33,37,42-43,47,57-61H,11-16,18,22-26H2,1-10H3,(H,53,63)/b19-17+,27-21+,30-20-,52-28+/t29-,31+,32+,33+,37-,42-,43+,47+,51-/m0/s1
InChIKey
UKHJDFJOILQZFE-CNNQPRLYSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-octyl-1,4-diazepan-1-yl)iminomethyl]-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

934.53033 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.53761 287.5
[M+Na]+ 957.51955 288.0
[M-H]- 933.52305 278.7
[M+NH4]+ 952.56415 284.4
[M+K]+ 973.49349 266.6
[M+H-H2O]+ 917.52759 268.8
[M+HCOO]- 979.52853 285.3
[M+CH3COO]- 993.54418 287.5
[M+Na-2H]- 955.50500 286.8
[M]+ 934.52978 294.7
[M]- 934.53088 294.7
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.