CID 461389

2-[(3r,6s,9s,15s,18s,21s,24s,27s,30s)-6-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-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-21-yl]acetic acid

Structural Information

Molecular Formula
C63H94BrN9O14
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)OCC4=CC=C(C=C4)Br)C(C)C)C
InChI
InChI=1S/C63H94BrN9O14/c1-17-38(9)53-55(77)65-33-48(74)69(13)51(36(5)6)56(78)66-45(31-41-24-28-44(29-25-41)86-34-42-22-26-43(64)27-23-42)63(85)87-40(11)58(80)73-30-20-19-21-46(73)59(81)70(14)52(37(7)8)57(79)67-50(35(3)4)61(83)68(12)47(32-49(75)76)60(82)72(16)54(39(10)18-2)62(84)71(53)15/h22-29,35-40,45-47,50-54H,17-21,30-34H2,1-16H3,(H,65,77)(H,66,78)(H,67,79)(H,75,76)/t38?,39?,40-,45+,46+,47+,50+,51+,52+,53+,54+/m1/s1
InChIKey
AZRAOAIWUKQKCZ-XKLSZAFKSA-N
Compound name
2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-6-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-15,18-di(butan-2-yl)-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

1279.6104 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1280.6177 336.4
[M+Na]+ 1302.5996 339.5
[M-H]- 1278.6031 328.3
[M+NH4]+ 1297.6442 333.2
[M+K]+ 1318.5736 307.8
[M+H-H2O]+ 1262.6077 308.2
[M+HCOO]- 1324.6086 332.9
[M+CH3COO]- 1338.6243 334.2
[M+Na-2H]- 1300.5851 341.3
[M]+ 1279.6099 347.5
[M]- 1279.6109 347.5
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.