CID 135554535

Nsc 143447

Structural Information

Molecular Formula
C42H55N3O13
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/N5CCOCC5)\C
InChI
InChI=1S/C42H55N3O13/c1-20-11-10-12-21(2)41(53)44-32-27(19-43-45-14-17-55-18-15-45)36(50)29-30(37(32)51)35(49)25(6)39-31(29)40(52)42(8,58-39)56-16-13-28(54-9)22(3)38(57-26(7)46)24(5)34(48)23(4)33(20)47/h10-13,16,19-20,22-24,28,33-34,38,47-51H,14-15,17-18H2,1-9H3,(H,44,53)/b11-10+,16-13+,21-12+,43-19+/t20-,22+,23+,24+,28-,33-,34+,38+,42-/m0/s1
InChIKey
ANSXHXJJPSCNAA-LDEBUZBASA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-morpholin-4-yliminomethyl]-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

809.3735 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.38078 266.7
[M+Na]+ 832.36272 271.6
[M-H]- 808.36622 261.3
[M+NH4]+ 827.40732 266.9
[M+K]+ 848.33666 259.3
[M+H-H2O]+ 792.37076 253.6
[M+HCOO]- 854.37170 268.2
[M+CH3COO]- 868.38735 271.0
[M+Na-2H]- 830.34817 271.1
[M]+ 809.37295 277.8
[M]- 809.37405 277.8
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.