CID 461384

(3r,6s,9s,15s,18s,21s,24s,27s,30s)-21-(2-azidoethyl)-6-[(4-hydroxyphenyl)methyl]-9,24,27-triisopropyl-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
C56H90N12O12
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)CCN=[N+]=[N-])C)C(C)C)C(C)C)C)C)CC3=CC=C(C=C3)O)C(C)C)C
InChI
InChI=1S/C56H90N12O12/c1-17-34(9)46-48(71)58-30-42(70)64(13)44(32(5)6)49(72)60-39(29-37-22-24-38(69)25-23-37)56(79)80-36(11)51(74)68-28-20-19-21-41(68)53(76)65(14)45(33(7)8)50(73)61-43(31(3)4)54(77)63(12)40(26-27-59-62-57)52(75)67(16)47(35(10)18-2)55(78)66(46)15/h22-25,31-36,39-41,43-47,69H,17-21,26-30H2,1-16H3,(H,58,71)(H,60,72)(H,61,73)/t34?,35?,36-,39+,40+,41+,43+,44+,45+,46+,47+/m1/s1
InChIKey
IEUONVTYFFZUIJ-MADQAEDKSA-N
Compound name
(3R,6S,9S,15S,18S,21S,24S,27S,30S)-21-(2-azidoethyl)-15,18-di(butan-2-yl)-6-[(4-hydroxyphenyl)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

1122.6802 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1123.6875 330.0
[M+Na]+ 1145.6694 331.6
[M-H]- 1121.6729 320.4
[M+NH4]+ 1140.7140 327.1
[M+K]+ 1161.6434 302.6
[M+H-H2O]+ 1105.6775 302.0
[M+HCOO]- 1167.6784 326.8
[M+CH3COO]- 1181.6941 328.3
[M+Na-2H]- 1143.6549 345.3
[M]+ 1122.6797 351.4
[M]- 1122.6807 351.4
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.