CID 462570

150220-81-8

Structural Information

Molecular Formula
C52H85N9O17
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2C[C@H](CN2C(=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](CC(=O)N)O)O)OCCN)O
InChI
InChI=1S/C52H85N9O17/c1-5-27(2)20-28(3)12-10-8-6-7-9-11-13-40(69)55-34-23-38(67)50(78-19-18-53)59-48(74)36-22-33(65)26-61(36)52(77)42(37(66)24-39(54)68)57-49(75)43(45(71)44(70)30-14-16-31(63)17-15-30)58-47(73)35-21-32(64)25-60(35)51(76)41(29(4)62)56-46(34)72/h14-17,27-29,32-38,41-45,50,62-67,70-71H,5-13,18-26,53H2,1-4H3,(H2,54,68)(H,55,69)(H,56,72)(H,57,75)(H,58,73)(H,59,74)/t27?,28?,29-,32-,33-,34+,35+,36+,37-,38-,41+,42+,43+,44+,45+,50-/m1/s1
InChIKey
ZCNYHIMDCYQWRN-OPIWARQOSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,26R)-21-(2-aminoethoxy)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,26-trihydroxy-15-[(1R)-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

3
References

0
Patents

1107.6063 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1108.6136 317.5
[M+Na]+ 1130.5955 315.2
[M-H]- 1106.5990 310.7
[M+NH4]+ 1125.6401 313.8
[M+K]+ 1146.5695 305.3
[M+H-H2O]+ 1090.6036 286.4
[M+HCOO]- 1152.6045 313.3
[M+CH3COO]- 1166.6202 315.0
[M+Na-2H]- 1128.5810 325.6
[M]+ 1107.6058 322.0
[M]- 1107.6068 322.0
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.