CID 3009718

(3r)-3-{(2r,6s,9s,11r,12r,14as,15s,20s,23s,25as)-9-[(10,12-dimethyltetradecanoyl)amino]-2,11,12,15-tetrahydroxy-6-[(1r)-1-hydroxyethyl]-23-[(1r)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1h-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-20-yl}-3-hydroxy-n,n,n-trimethylpropan-1-aminium

Structural Information

Molecular Formula
C53H89N8O15
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H](CC4=CC=C(C=C4)O)O)[C@@H](CC[N+](C)(C)C)O)O)O)O
InChI
InChI=1S/C53H88N8O15/c1-8-30(2)25-31(3)15-13-11-9-10-12-14-16-42(69)54-36-28-41(68)49(72)58-51(74)46-39(66)21-23-59(46)53(76)45(38(65)22-24-61(5,6)7)57-50(73)44(40(67)26-33-17-19-34(63)20-18-33)56-48(71)37-27-35(64)29-60(37)52(75)43(32(4)62)55-47(36)70/h17-20,30-32,35-41,43-46,49,62,64-68,72H,8-16,21-29H2,1-7H3,(H5-,54,55,56,57,58,63,69,70,71,73,74)/p+1/t30?,31?,32-,35-,36+,37+,38-,39+,40-,41-,43+,44+,45+,46+,49-/m1/s1
InChIKey
AHTBEWBEXWUARG-ZOMBWMLFSA-O
Compound name
[(3R)-3-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1077.6448 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1078.6521 314.6
[M+Na]+ 1100.6340 317.3
[M-H]- 1076.6375 306.9
[M+NH4]+ 1095.6786 312.9
[M+K]+ 1116.6080 302.8
[M+H-H2O]+ 1060.6421 285.3
[M+HCOO]- 1122.6430 312.6
[M+CH3COO]- 1136.6587 314.5
[M+Na-2H]- 1098.6195 322.2
[M]+ 1077.6443 332.1
[M]- 1077.6453 332.1
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.