CID 135554490

Nsc 267232

Structural Information

Molecular Formula
C39H51N3O12
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/NC)\C
InChI
InChI=1S/C39H51N3O12/c1-17-12-11-13-18(2)38(50)42-29-24(16-41-40-9)33(47)26-27(34(29)48)32(46)22(6)36-28(26)37(49)39(8,54-36)52-15-14-25(51-10)19(3)35(53-23(7)43)21(5)31(45)20(4)30(17)44/h11-17,19-21,25,30-31,35,40,44-48H,1-10H3,(H,42,50)/b12-11+,15-14+,18-13+,41-16+/t17-,19+,20+,21+,25-,30-,31+,35+,39-/m0/s1
InChIKey
MVPSNUWRKWHCMB-ZYOISTMLSA-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)-(methylhydrazinylidene)methyl]-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

753.3473 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.35458 266.6
[M+Na]+ 776.33652 272.3
[M-H]- 752.34002 262.5
[M+NH4]+ 771.38112 267.5
[M+K]+ 792.31046 260.3
[M+H-H2O]+ 736.34456 252.7
[M+HCOO]- 798.34550 268.7
[M+CH3COO]- 812.36115 271.5
[M+Na-2H]- 774.32197 272.9
[M]+ 753.34675 279.3
[M]- 753.34785 279.3
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.