CID 461395

159105-12-1

Structural Information

Molecular Formula
C57H92N10O13
SMILES
CCC(C)[C@H]1C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCCCC2C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)CC)C)CC(=O)O)C)C(C)C)C(C)C)C)C)CC3=CC=C(C=C3)OC)C(C)C)C
InChI
InChI=1S/C57H92N10O13/c1-18-34(9)47-50(72)58-30-42(68)63(13)45(32(5)6)51(73)60-39(28-37-23-25-38(80-17)26-24-37)49(71)59-36(11)53(75)67-27-21-20-22-40(67)54(76)64(14)46(33(7)8)52(74)61-44(31(3)4)56(78)62(12)41(29-43(69)70)55(77)66(16)48(35(10)19-2)57(79)65(47)15/h23-26,31-36,39-41,44-48H,18-22,27-30H2,1-17H3,(H,58,72)(H,59,71)(H,60,73)(H,61,74)(H,69,70)/t34?,35?,36-,39+,40?,41+,44+,45+,46+,47+,48+/m1/s1
InChIKey
VDCLCAXYTCLVQY-YGESTRDJSA-N
Compound name
2-[(3R,6S,9S,15S,18S,21S,24S,27S)-15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

73
Patents

1124.6846 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1125.6919 330.5
[M+Na]+ 1147.6738 332.3
[M-H]- 1123.6773 318.7
[M+NH4]+ 1142.7184 325.5
[M+K]+ 1163.6478 298.3
[M+H-H2O]+ 1107.6819 298.8
[M+HCOO]- 1169.6828 325.4
[M+CH3COO]- 1183.6985 326.9
[M+Na-2H]- 1145.6593 330.4
[M]+ 1124.6841 337.2
[M]- 1124.6851 337.2
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.