CID 6444771

17555-82-7

Structural Information

Molecular Formula
C40H52N2O12
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)C(=C2NC5CC5)O)O)\C
InChI
InChI=1S/C40H52N2O12/c1-17-11-10-12-18(2)39(50)42-30-29(41-24-13-14-24)34(47)26-27(35(30)48)33(46)22(6)37-28(26)38(49)40(8,54-37)52-16-15-25(51-9)19(3)36(53-23(7)43)21(5)32(45)20(4)31(17)44/h10-12,15-17,19-21,24-25,31-32,36,41,44-48H,13-14H2,1-9H3,(H,42,50)/b11-10+,16-15+,18-12+
InChIKey
WJFNGOSLPABDLX-QCFHLEIZSA-N
Compound name
[(9E,19E,21E)-26-(cyclopropylamino)-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

752.35205 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.35933 255.8
[M+Na]+ 775.34127 264.1
[M-H]- 751.34477 252.6
[M+NH4]+ 770.38587 257.5
[M+K]+ 791.31521 250.8
[M+H-H2O]+ 735.34931 240.3
[M+HCOO]- 797.35025 258.9
[M+CH3COO]- 811.36590 261.9
[M+Na-2H]- 773.32672 262.5
[M]+ 752.35150 267.7
[M]- 752.35260 267.7
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.