CID 6441170

Brn 4225908

Structural Information

Molecular Formula
C43H67NO12
SMILES
CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCC3C(=O)OC(C(C(CC(=O)C(/C=C(\C1)/C)CC=C)O)C)/C(=C/C4CCC(C(C4)OC)O)/C)O)C)OC)OC
InChI
InChI=1S/C43H67NO12/c1-10-12-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h10,18,20,25,27-33,35-39,45-46,51H,1,11-17,19,21-23H2,2-9H3/b24-18-,26-20+
InChIKey
AOPMJTXVTVQAGD-KNLBXDFQSA-N
Compound name
(17Z)-1,13-dihydroxy-11-[(E)-1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-22,24-dimethoxy-12,18,20,26-tetramethyl-16-prop-2-enyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-2,3,9,15-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

91
Patents

789.4663 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.47358 280.0
[M+Na]+ 812.45552 279.6
[M+NH4]+ 807.50012 279.1
[M+K]+ 828.42946 283.0
[M-H]- 788.45902 272.9
[M+Na-2H]- 810.44097 292.1
[M]+ 789.46575 277.7
[M]- 789.46685 277.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe