CID 461392

2-[(3r,6s,9s,15s,18s,21s,24s,27s,30s)-21-(carboxymethyl)-9,24,27-triisopropyl-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15,18-disec-butyl-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-6-yl]acetic acid

Structural Information

Molecular Formula
C51H85N9O15
SMILES
CCC(C)[C@H]1C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N2CCCC[C@H]2C(=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)CC(=O)O)C(C)C)C
InChI
InChI=1S/C51H85N9O15/c1-17-29(9)41-43(66)52-25-35(61)56(13)39(27(5)6)44(67)53-32(23-36(62)63)51(74)75-31(11)46(69)60-22-20-19-21-33(60)47(70)57(14)40(28(7)8)45(68)54-38(26(3)4)49(72)55(12)34(24-37(64)65)48(71)59(16)42(30(10)18-2)50(73)58(41)15/h26-34,38-42H,17-25H2,1-16H3,(H,52,66)(H,53,67)(H,54,68)(H,62,63)(H,64,65)/t29?,30?,31-,32+,33+,34+,38+,39+,40+,41+,42+/m1/s1
InChIKey
OYAQKRPPYQJFEH-AMYWNXSISA-N
Compound name
2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-di(butan-2-yl)-21-(carboxymethyl)-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)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-6-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1063.6165 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1064.6238 318.5
[M+Na]+ 1086.6057 317.5
[M-H]- 1062.6092 307.6
[M+NH4]+ 1081.6503 313.2
[M+K]+ 1102.5797 286.7
[M+H-H2O]+ 1046.6138 289.8
[M+HCOO]- 1108.6147 313.3
[M+CH3COO]- 1122.6304 315.2
[M+Na-2H]- 1084.5912 321.4
[M]+ 1063.6160 321.8
[M]- 1063.6170 321.8
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.