CID 461380

4-oxo-4-[2-[(3r,6s,9s,15s,18s,21s,24s,27s,30s)-9,24,27-triisopropyl-6-[(4-methoxyphenyl)methyl]-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]ethoxy]butanoic acid

Structural Information

Molecular Formula
C61H97N9O16
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)CCOC(=O)CCC(=O)O)C)C(C)C)C(C)C)C)C)CC3=CC=C(C=C3)OC)C(C)C)C
InChI
InChI=1S/C61H97N9O16/c1-18-37(9)51-53(75)62-33-45(71)66(13)49(35(5)6)54(76)63-42(32-40-23-25-41(84-17)26-24-40)61(83)86-39(11)56(78)70-30-21-20-22-44(70)58(80)67(14)50(36(7)8)55(77)64-48(34(3)4)59(81)65(12)43(29-31-85-47(74)28-27-46(72)73)57(79)69(16)52(38(10)19-2)60(82)68(51)15/h23-26,34-39,42-44,48-52H,18-22,27-33H2,1-17H3,(H,62,75)(H,63,76)(H,64,77)(H,72,73)/t37?,38?,39-,42+,43+,44+,48+,49+,50+,51+,52+/m1/s1
InChIKey
KOVCULHOVBSBCF-NBMVIHBPSA-N
Compound name
4-[2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)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]ethoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1211.7053 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1212.7126 336.6
[M+Na]+ 1234.6945 337.3
[M-H]- 1210.6980 327.5
[M+NH4]+ 1229.7391 332.2
[M+K]+ 1250.6685 304.4
[M+H-H2O]+ 1194.7026 307.1
[M+HCOO]- 1256.7035 331.9
[M+CH3COO]- 1270.7192 333.3
[M+Na-2H]- 1232.6800 341.3
[M]+ 1211.7048 344.2
[M]- 1211.7058 344.2
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.