CID 24837784

102366-76-7

Structural Information

Molecular Formula
C41H50N2O13
SMILES
CC1/C=C/C=C(/C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(O/C=C\C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2C(=CN5)C(=O)OC)O)\C
InChI
InChI=1S/C41H50N2O13/c1-17-12-11-13-18(2)39(50)43-31-26-24(40(51)53-10)16-42-30(26)27-28(35(31)48)34(47)22(6)37-29(27)38(49)41(8,56-37)54-15-14-25(52-9)19(3)36(55-23(7)44)21(5)33(46)20(4)32(17)45/h11-17,19-21,25,32-33,36,42,45-48H,1-10H3,(H,43,50)/b12-11+,15-14-,18-13+
InChIKey
RPIPLZPWEZZMEF-FHXVWWBKSA-N
Compound name
methyl (9Z,19E,21E)-13-acetyloxy-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaene-27-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.3313 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.33858 265.4
[M+Na]+ 801.32052 273.1
[M-H]- 777.32402 264.1
[M+NH4]+ 796.36512 267.5
[M+K]+ 817.29446 260.1
[M+H-H2O]+ 761.32856 247.2
[M+HCOO]- 823.32950 268.6
[M+CH3COO]- 837.34515 271.8
[M+Na-2H]- 799.30597 273.3
[M]+ 778.33075 281.0
[M]- 778.33185 281.0
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.