CID 461387

2-[(3r,6s,9s,15s,18s,21s,24s,27s,30s)-6-[(4-benzyloxyphenyl)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
C63H95N9O14
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=CC=C4)C(C)C)C
InChI
InChI=1S/C63H95N9O14/c1-17-39(9)53-55(76)64-34-48(73)68(13)51(37(5)6)56(77)65-45(32-42-27-29-44(30-28-42)85-35-43-24-20-19-21-25-43)63(84)86-41(11)58(79)72-31-23-22-26-46(72)59(80)69(14)52(38(7)8)57(78)66-50(36(3)4)61(82)67(12)47(33-49(74)75)60(81)71(16)54(40(10)18-2)62(83)70(53)15/h19-21,24-25,27-30,36-41,45-47,50-54H,17-18,22-23,26,31-35H2,1-16H3,(H,64,76)(H,65,77)(H,66,78)(H,74,75)/t39?,40?,41-,45+,46+,47+,50+,51+,52+,53+,54+/m1/s1
InChIKey
DFXVJXNZRCHSBU-TXAQFUQHSA-N
Compound name
2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-di(butan-2-yl)-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-6-[(4-phenylmethoxyphenyl)methyl]-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

1201.6998 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1202.7071 332.3
[M+Na]+ 1224.6890 335.4
[M-H]- 1200.6925 323.3
[M+NH4]+ 1219.7336 328.9
[M+K]+ 1240.6630 301.9
[M+H-H2O]+ 1184.6971 301.8
[M+HCOO]- 1246.6980 328.6
[M+CH3COO]- 1260.7137 330.1
[M+Na-2H]- 1222.6745 337.2
[M]+ 1201.6993 344.9
[M]- 1201.7003 344.9
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.