CID 101062244

Pf1022f

Structural Information

Molecular Formula
C40H68N4O12
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)C)CC(C)C)C)C)CC(C)C)C
InChI
InChI=1S/C40H68N4O12/c1-21(2)17-29-37(49)53-26(10)34(46)42(14)31(19-23(5)6)39(51)55-28(12)36(48)44(16)32(20-24(7)8)40(52)56-27(11)35(47)43(15)30(18-22(3)4)38(50)54-25(9)33(45)41(29)13/h21-32H,17-20H2,1-16H3/t25-,26-,27-,28-,29+,30+,31+,32+/m1/s1
InChIKey
YTZVBUCDOMTKGC-AUQHPUDISA-N
Compound name
(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,12,16,18,22,24-octamethyl-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

0
Patents

796.4834 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.49068 280.3
[M+Na]+ 819.47262 281.3
[M-H]- 795.47612 274.0
[M+NH4]+ 814.51722 278.2
[M+K]+ 835.44656 256.9
[M+H-H2O]+ 779.48066 262.5
[M+HCOO]- 841.48160 279.3
[M+CH3COO]- 855.49725 305.5
[M+Na-2H]- 817.45807 296.6
[M]+ 796.48285 287.2
[M]- 796.48395 287.2
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.