CID 6441170

Fr 900525

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

173
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 285.0
[M+Na]+ 812.45552 288.1
[M-H]- 788.45902 279.8
[M+NH4]+ 807.50012 283.8
[M+K]+ 828.42946 273.2
[M+H-H2O]+ 772.46356 263.7
[M+HCOO]- 834.46450 284.8
[M+CH3COO]- 848.48015 292.4
[M+Na-2H]- 810.44097 299.3
[M]+ 789.46575 287.1
[M]- 789.46685 287.1
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.