CID 461383

2-[(3r,6s,9s,15s,18s,21s,24s,27s,30s)-6-[(4-hydroxyphenyl)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
C56H89N9O14
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)O)C(C)C)C
InChI
InChI=1S/C56H89N9O14/c1-17-33(9)46-48(70)57-29-41(67)61(13)44(31(5)6)49(71)58-38(27-36-22-24-37(66)25-23-36)56(78)79-35(11)51(73)65-26-20-19-21-39(65)52(74)62(14)45(32(7)8)50(72)59-43(30(3)4)54(76)60(12)40(28-42(68)69)53(75)64(16)47(34(10)18-2)55(77)63(46)15/h22-25,30-35,38-40,43-47,66H,17-21,26-29H2,1-16H3,(H,57,70)(H,58,71)(H,59,72)(H,68,69)/t33?,34?,35-,38+,39+,40+,43+,44+,45+,46+,47+/m1/s1
InChIKey
HXNSYIDDRSNHFW-RQTWBBKRSA-N
Compound name
2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-di(butan-2-yl)-6-[(4-hydroxyphenyl)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]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1111.653 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1112.6603 324.1
[M+Na]+ 1134.6422 325.5
[M-H]- 1110.6457 313.7
[M+NH4]+ 1129.6868 319.7
[M+K]+ 1150.6162 293.4
[M+H-H2O]+ 1094.6503 294.7
[M+HCOO]- 1156.6512 319.7
[M+CH3COO]- 1170.6669 321.5
[M+Na-2H]- 1132.6277 327.8
[M]+ 1111.6525 331.8
[M]- 1111.6535 331.8
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.