CID 135483913

24-deoxy-streptovaricinoic acid, methyl ester

Structural Information

Molecular Formula
C40H51NO13
SMILES
C[C@@H]1/C=C\C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=O)C(=C4C3=C(/C(=C/[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H](C1O)C)O)C(=O)OC)O)C)O)C)/C)OCO4)C)OC(=O)C)C)/C
InChI
InChI=1S/C40H51NO13/c1-16-12-11-13-17(2)39(49)41-29-20(5)38(54-24(9)42)25-26(35(29)48)34(47)23(8)37-27(25)36(52-15-53-37)19(4)14-18(3)31(44)22(7)33(46)28(40(50)51-10)32(45)21(6)30(16)43/h11-14,16,18,21-22,28,30-33,43-46,48H,15H2,1-10H3,(H,41,49)/b12-11-,17-13+,19-14+/t16-,18+,21-,22-,28-,30?,31+,32-,33-/m1/s1
InChIKey
SFIMJDKEAAKAPV-JIZKLWPASA-N
Compound name
methyl (7E,9Z,11R,13R,14R,15R,16R,17R,18S,19S,20E)-2-acetyloxy-12,14,16,18,31-pentahydroxy-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-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

753.33606 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.34334 268.8
[M+Na]+ 776.32528 274.1
[M-H]- 752.32878 264.3
[M+NH4]+ 771.36988 269.2
[M+K]+ 792.29922 258.0
[M+H-H2O]+ 736.33332 254.7
[M+HCOO]- 798.33426 270.6
[M+CH3COO]- 812.34991 273.3
[M+Na-2H]- 774.31073 275.7
[M]+ 753.33551 281.2
[M]- 753.33661 281.2
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.