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

literature stripe

Patent stripe

patents stripe