CID 135483865

Nsc244409

Structural Information

Molecular Formula
C44H60N4O12
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/N5CCCN(CC5)C)/C
InChI
InChI=1S/C44H60N4O12/c1-22-13-11-14-23(2)43(56)46-34-29(21-45-48-17-12-16-47(9)18-19-48)38(53)31-32(39(34)54)37(52)27(6)41-33(31)42(55)44(8,60-41)58-20-15-30(57-10)24(3)40(59-28(7)49)26(5)36(51)25(4)35(22)50/h11,13-15,20-22,24-26,30,35-36,40,50-54H,12,16-19H2,1-10H3,(H,46,56)/b13-11+,20-15+,23-14-,45-21+/t22-,24+,25+,26+,30-,35-,36+,40+,44-/m0/s1
InChIKey
SIECRDOTOVEZDW-ITTNJRFCSA-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-methyl-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

836.4208 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.42808 274.3
[M+Na]+ 859.41002 274.6
[M-H]- 835.41352 265.4
[M+NH4]+ 854.45462 271.2
[M+K]+ 875.38396 253.9
[M+H-H2O]+ 819.41806 255.9
[M+HCOO]- 881.41900 272.4
[M+CH3COO]- 895.43465 274.9
[M+Na-2H]- 857.39547 273.0
[M]+ 836.42025 281.2
[M]- 836.42135 281.2
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.