CID 6474949

(4r,5s,6s,7r,9r,11e,13e,15r,16r)-15-[(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylamino)methyl]-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-7-[2-(3,5-dimethyl-1-piperidyl)ethyl]-16-ethyl-4-hydroxy-5,9-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

Structural Information

Molecular Formula
C45H78N4O8
SMILES
CC[C@@H]1[C@H](/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)CNN4CCC5C4CCCC5
InChI
InChI=1S/C45H78N4O8/c1-9-39-35(25-46-49-21-19-33-14-10-12-16-36(33)49)15-11-13-17-37(50)30(4)23-34(18-20-48-26-28(2)22-29(3)27-48)44(31(5)38(51)24-40(52)56-39)57-45-43(54)41(47(7)8)42(53)32(6)55-45/h11,13,15,17,28-36,38-39,41-46,51,53-54H,9-10,12,14,16,18-27H2,1-8H3/b15-11+,17-13+/t28?,29?,30-,31+,32?,33?,34+,35-,36?,38-,39-,41?,42?,43?,44-,45?/m1/s1
InChIKey
UDNCIJRODVCOFO-NFTJZNTNSA-N
Compound name
(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylamino)methyl]-6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-5,9-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.582 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.58928 307.8
[M+Na]+ 825.57122 311.2
[M-H]- 801.57472 300.5
[M+NH4]+ 820.61582 306.6
[M+K]+ 841.54516 299.3
[M+H-H2O]+ 785.57926 284.6
[M+HCOO]- 847.58020 306.9
[M+CH3COO]- 861.59585 304.0
[M+Na-2H]- 823.55667 324.5
[M]+ 802.58145 316.0
[M]- 802.58255 316.0
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.