CID 177900

150283-06-0

Structural Information

Molecular Formula
C52H85N9O16
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(NC(=O)[C@@H]3C[C@H](CN3C(=O)C(NC1=O)[C@@H](C)O)O)[C@@H](C(=O)C4=CC=C(C=C4)O)O)[C@@H](CCN)O)O)OCCN)O
InChI
InChI=1S/C52H85N9O16/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/h14-17,28-30,33-38,40-43,45,50,62-67,70H,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+,45+,50+/m1/s1
InChIKey
UWUVRFXWJQIKTQ-NQPUGUJXSA-N
Compound name
N-[(3S,9S,11R,18S,20R,21S,24S,25S)-21-(2-aminoethoxy)-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1S)-1-hydroxy-2-(4-hydroxyphenyl)-2-oxoethyl]-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

19
References

3
Patents

1091.6115 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1092.6188 317.4
[M+Na]+ 1114.6007 315.9
[M-H]- 1090.6042 309.8
[M+NH4]+ 1109.6453 313.7
[M+K]+ 1130.5747 305.3
[M+H-H2O]+ 1074.6088 286.4
[M+HCOO]- 1136.6097 313.3
[M+CH3COO]- 1150.6254 315.1
[M+Na-2H]- 1112.5862 324.6
[M]+ 1091.6110 322.2
[M]- 1091.6120 322.2
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