CID 49766949

15-((1r)-1-hydroxyethyl)(3r,11r)-26-amino-1,4,7,13,16,22-hexaaza-18-[(cyclohexylmethyl)amino]-3,11-dihydroxy-6-[2-(4-hydroxyphenyl)ethyl]-3-methyltricyclo[22.3.0.0<9,13>]heptacosane-2,5,8,14,17,23-hexaone

Structural Information

Molecular Formula
C40H62N8O10
SMILES
C[C@H]([C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3C[C@H](C[C@H]3C(=O)NCCC[C@@H](C(=O)N1)NCC4CCCCC4)N)[C@@H](C)O)CCC5=CC=C(C=C5)O)O)O
InChI
InChI=1S/C40H62N8O10/c1-22(49)33-39(57)47-20-26(41)17-31(47)37(55)42-16-6-9-29(43-19-25-7-4-3-5-8-25)35(53)45-34(23(2)50)40(58)48-21-28(52)18-32(48)38(56)44-30(36(54)46-33)15-12-24-10-13-27(51)14-11-24/h10-11,13-14,22-23,25-26,28-34,43,49-52H,3-9,12,15-21,41H2,1-2H3,(H,42,55)(H,44,56)(H,45,53)(H,46,54)/t22-,23-,26+,28-,29+,30+,31+,32+,33+,34+/m1/s1
InChIKey
TYENRXOXAAKVLS-RDQYMZOBSA-N
Compound name
(3S,6S,9S,11R,15S,18S,24S,26S)-26-amino-18-(cyclohexylmethylamino)-11-hydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

814.45886 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.46614 274.0
[M+Na]+ 837.44808 275.7
[M-H]- 813.45158 261.7
[M+NH4]+ 832.49268 270.3
[M+K]+ 853.42202 265.6
[M+H-H2O]+ 797.45612 243.3
[M+HCOO]- 859.45706 271.1
[M+CH3COO]- 873.47271 274.0
[M+Na-2H]- 835.43353 274.0
[M]+ 814.45831 276.5
[M]- 814.45941 276.5
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

No patent data available for this compound.