CID 135483909

Nsc19989

Structural Information

Molecular Formula
C39H49NO14
SMILES
C[C@@H]1/C=C\C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=O)C(=C4C3=C(/C(=C/[C@@]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H](C1O)C)O)C(=O)O)O)C)O)(C)O)/C)OCO4)C)OC(=O)C)C)/C
InChI
InChI=1S/C39H49NO14/c1-15-11-10-12-16(2)37(48)40-27-18(4)35(54-22(8)41)23-24(32(27)46)30(44)20(6)34-25(23)33(52-14-53-34)17(3)13-39(9,51)36(47)21(7)31(45)26(38(49)50)29(43)19(5)28(15)42/h10-13,15,19,21,26,28-29,31,36,42-43,45-47,51H,14H2,1-9H3,(H,40,48)(H,49,50)/b11-10-,16-12+,17-13+/t15-,19-,21+,26-,28?,29-,31-,36-,39-/m1/s1
InChIKey
UKFQCGYHHMVQCK-OLAKVEJMSA-N
Compound name
(7E,9Z,11R,13R,14R,15R,16R,17S,18R,19R,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

755.3153 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.32258 264.8
[M+Na]+ 778.30452 270.2
[M-H]- 754.30802 260.2
[M+NH4]+ 773.34912 265.2
[M+K]+ 794.27846 253.8
[M+H-H2O]+ 738.31256 250.9
[M+HCOO]- 800.31350 266.6
[M+CH3COO]- 814.32915 269.5
[M+Na-2H]- 776.28997 272.0
[M]+ 755.31475 276.5
[M]- 755.31585 276.5
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.