CID 135483864

Nsc 145619

Structural Information

Molecular Formula
C42H55N3O12
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/N5CCCC5)/C
InChI
InChI=1S/C42H55N3O12/c1-20-13-12-14-21(2)41(53)44-32-27(19-43-45-16-10-11-17-45)36(50)29-30(37(32)51)35(49)25(6)39-31(29)40(52)42(8,57-39)55-18-15-28(54-9)22(3)38(56-26(7)46)24(5)34(48)23(4)33(20)47/h12-15,18-20,22-24,28,33-34,38,47-51H,10-11,16-17H2,1-9H3,(H,44,53)/b13-12+,18-15+,21-14-,43-19+/t20-,22+,23+,24+,28-,33-,34+,38+,42-/m0/s1
InChIKey
ZLHIFJYCALOAGE-PEBPWWADSA-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-6,23-dioxo-26-[(E)-pyrrolidin-1-yliminomethyl]-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

3
References

0
Patents

793.3786 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.38588 276.6
[M+Na]+ 816.36782 282.6
[M-H]- 792.37132 272.4
[M+NH4]+ 811.41242 277.2
[M+K]+ 832.34176 271.7
[M+H-H2O]+ 776.37586 261.5
[M+HCOO]- 838.37680 278.2
[M+CH3COO]- 852.39245 280.7
[M+Na-2H]- 814.35327 276.6
[M]+ 793.37805 287.2
[M]- 793.37915 287.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.