CID 101062243

Pf-1022d

Structural Information

Molecular Formula
C46H72N4O12
SMILES
C[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC(C)C)C)C)CC(C)C)C)CC2=CC=CC=C2)CC(C)C)C)C)CC(C)C)C
InChI
InChI=1S/C46H72N4O12/c1-26(2)21-34-43(55)59-30(9)39(51)47(12)35(22-27(3)4)44(56)60-32(11)41(53)49(14)37(24-29(7)8)46(58)62-38(25-33-19-17-16-18-20-33)42(54)50(15)36(23-28(5)6)45(57)61-31(10)40(52)48(34)13/h16-20,26-32,34-38H,21-25H2,1-15H3/t30-,31-,32-,34+,35+,36+,37+,38-/m1/s1
InChIKey
MKIYOQCNSJBUEG-CRZGXZBZSA-N
Compound name
(3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,18,22,24-heptamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

872.51465 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.52193 294.6
[M+Na]+ 895.50387 297.0
[M-H]- 871.50737 289.4
[M+NH4]+ 890.54847 293.2
[M+K]+ 911.47781 271.4
[M+H-H2O]+ 855.51191 275.1
[M+HCOO]- 917.51285 294.0
[M+CH3COO]- 931.52850 317.9
[M+Na-2H]- 893.48932 311.1
[M]+ 872.51410 306.3
[M]- 872.51520 306.3
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

patents stripe