CID 461378

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

Structural Information

Molecular Formula
C57H93N9O13
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)CCO)C)C(C)C)C(C)C)C)C)CC3=CC=C(C=C3)OC)C(C)C)C
InChI
InChI=1S/C57H93N9O13/c1-18-35(9)47-49(69)58-31-43(68)62(13)45(33(5)6)50(70)59-40(30-38-23-25-39(78-17)26-24-38)57(77)79-37(11)52(72)66-28-21-20-22-42(66)54(74)63(14)46(34(7)8)51(71)60-44(32(3)4)55(75)61(12)41(27-29-67)53(73)65(16)48(36(10)19-2)56(76)64(47)15/h23-26,32-37,40-42,44-48,67H,18-22,27-31H2,1-17H3,(H,58,69)(H,59,70)(H,60,71)/t35?,36?,37-,40+,41+,42+,44+,45+,46+,47+,48+/m1/s1
InChIKey
FVRLUJATXWQWDX-PEMMLLEPSA-N
Compound name
(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-di(butan-2-yl)-21-(2-hydroxyethyl)-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontane-2,5,8,11,14,17,20,23,26,29-decone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1111.6893 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1112.6966 326.6
[M+Na]+ 1134.6785 328.8
[M-H]- 1110.6820 315.5
[M+NH4]+ 1129.7231 322.2
[M+K]+ 1150.6525 295.9
[M+H-H2O]+ 1094.6866 297.4
[M+HCOO]- 1156.6875 322.2
[M+CH3COO]- 1170.7032 323.9
[M+Na-2H]- 1132.6640 329.7
[M]+ 1111.6888 333.9
[M]- 1111.6898 333.9
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.