CID 461391

2-[4-[[(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]methyl]phenyl]acetic acid

Structural Information

Molecular Formula
C58H91N9O15
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)CC3=CC=C(C=C3)CC(=O)O)C(C)C)C
InChI
InChI=1S/C58H91N9O15/c1-17-34(9)48-50(73)59-30-42(68)63(13)46(32(5)6)51(74)60-39(27-37-22-24-38(25-23-37)28-43(69)70)58(81)82-36(11)53(76)67-26-20-19-21-40(67)54(77)64(14)47(33(7)8)52(75)61-45(31(3)4)56(79)62(12)41(29-44(71)72)55(78)66(16)49(35(10)18-2)57(80)65(48)15/h22-25,31-36,39-41,45-49H,17-21,26-30H2,1-16H3,(H,59,73)(H,60,74)(H,61,75)(H,69,70)(H,71,72)/t34?,35?,36-,39+,40+,41+,45+,46+,47+,48+,49+/m1/s1
InChIKey
VBRLDNSWQBEYJT-CVFDVDTMSA-N
Compound name
2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-di(butan-2-yl)-6-[[4-(carboxymethyl)phenyl]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)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1153.6635 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1154.6708 328.9
[M+Na]+ 1176.6527 329.8
[M-H]- 1152.6562 319.6
[M+NH4]+ 1171.6973 324.6
[M+K]+ 1192.6267 297.6
[M+H-H2O]+ 1136.6608 299.3
[M+HCOO]- 1198.6617 324.5
[M+CH3COO]- 1212.6774 326.1
[M+Na-2H]- 1174.6382 333.5
[M]+ 1153.6630 337.3
[M]- 1153.6640 337.3
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.