CID 462495

Schembl31090691

Structural Information

Molecular Formula
C52H87N9O16
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]([C@H](C4=CC=C(C=C4)O)O)O)[C@H](CCN)O)O)OCCN)O
InChI
InChI=1S/C52H87N9O16/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(68)55-34-26-38(67)50(77-23-21-54)59-49(74)43-37(66)19-22-60(43)52(76)41(36(65)18-20-53)57-48(73)42(45(70)44(69)31-14-16-32(63)17-15-31)58-47(72)35-25-33(64)27-61(35)51(75)40(30(4)62)56-46(34)71/h14-17,28-30,33-38,40-45,50,62-67,69-70H,5-13,18-27,53-54H2,1-4H3,(H,55,68)(H,56,71)(H,57,73)(H,58,72)(H,59,74)/t28?,29?,30-,33+,34-,35-,36-,37-,38+,40-,41-,42-,43-,44-,45-,50+/m0/s1
InChIKey
LJKPFWANICWKBY-CLVHOFQCSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-(2-aminoethoxy)-3-[(1S)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2
Patents

1093.6271 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1094.6344 317.3
[M+Na]+ 1116.6163 315.8
[M-H]- 1092.6198 309.6
[M+NH4]+ 1111.6609 313.6
[M+K]+ 1132.5903 305.9
[M+H-H2O]+ 1076.6244 286.4
[M+HCOO]- 1138.6253 313.2
[M+CH3COO]- 1152.6410 314.9
[M+Na-2H]- 1114.6018 324.8
[M]+ 1093.6266 321.6
[M]- 1093.6276 321.6
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.