CID 461397

2-[(3s,6s,9s,12s,18s,21s,24s,27s,30s)-12,27,30-triisopropyl-9-[(4-methoxyphenyl)methyl]-3,6,13,19,22,25,31-heptamethyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-18,21-disec-butyl-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontan-24-yl]acetic acid

Structural Information

Molecular Formula
C60H97N11O14
SMILES
CCC(C)[C@H]1C(=O)NCC(=O)N([C@H](C(=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)C)CC3=CC=C(C=C3)OC)C(C)C)C
InChI
InChI=1S/C60H97N11O14/c1-19-35(9)49-53(77)61-31-44(72)67(14)47(33(5)6)54(78)64-41(29-39-24-26-40(85-18)27-25-39)52(76)62-37(11)51(75)63-38(12)56(80)71-28-22-21-23-42(71)57(81)68(15)48(34(7)8)55(79)65-46(32(3)4)59(83)66(13)43(30-45(73)74)58(82)70(17)50(36(10)20-2)60(84)69(49)16/h24-27,32-38,41-43,46-50H,19-23,28-31H2,1-18H3,(H,61,77)(H,62,76)(H,63,75)(H,64,78)(H,65,79)(H,73,74)/t35?,36?,37-,38-,41-,42?,43-,46-,47-,48-,49-,50-/m0/s1
InChIKey
BPEKIYRCYQQAET-UNKYDFJTSA-N
Compound name
2-[(3S,6S,9S,12S,18S,21S,24S,27S,30S)-18,21-di(butan-2-yl)-9-[(4-methoxyphenyl)methyl]-3,6,13,19,22,25,31-heptamethyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,27,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontan-24-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1195.7217 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1196.7290 336.1
[M+Na]+ 1218.7109 337.6
[M-H]- 1194.7144 323.8
[M+NH4]+ 1213.7555 330.7
[M+K]+ 1234.6849 303.1
[M+H-H2O]+ 1178.7190 303.9
[M+HCOO]- 1240.7199 330.4
[M+CH3COO]- 1254.7356 331.8
[M+Na-2H]- 1216.6964 334.8
[M]+ 1195.7212 341.2
[M]- 1195.7222 341.2
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

No patent data available for this compound.