CID 6474018

Nsc244402

Structural Information

Molecular Formula
C40H51NO12S2
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(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(=C2C5SCCS5)O)O)/C
InChI
InChI=1S/C40H51NO12S2/c1-17-11-10-12-18(2)38(49)41-29-28(39-54-15-16-55-39)33(46)25-26(34(29)47)32(45)22(6)36-27(25)37(48)40(8,53-36)51-14-13-24(50-9)19(3)35(52-23(7)42)21(5)31(44)20(4)30(17)43/h10-14,17,19-21,24,30-31,35,39,43-47H,15-16H2,1-9H3,(H,41,49)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,24-,30-,31+,35+,40-/m0/s1
InChIKey
GCEUDIONNAAMRI-XYWROHAASA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-(1,3-dithiolan-2-yl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

801.2853 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.29258 261.8
[M+Na]+ 824.27452 271.2
[M-H]- 800.27802 260.3
[M+NH4]+ 819.31912 264.6
[M+K]+ 840.24846 259.7
[M+H-H2O]+ 784.28256 249.6
[M+HCOO]- 846.28350 265.9
[M+CH3COO]- 860.29915 268.6
[M+Na-2H]- 822.25997 264.6
[M]+ 801.28475 278.9
[M]- 801.28585 278.9
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.