CID 129908974

2-[(3s,6r,9s,12s,15r,18s,21s,25r)-3,6,15,18-tetraisobutyl-12-isopropyl-21-(3-methoxy-3-oxo-propyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid

Structural Information

Molecular Formula
C54H95N7O13
SMILES
CCC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)OC
InChI
InChI=1S/C54H95N7O13/c1-14-36(12)21-19-17-15-16-18-20-22-37-29-44(62)55-38(23-24-46(65)73-13)48(66)56-39(25-31(2)3)49(67)58-41(27-33(6)7)52(70)61-47(35(10)11)53(71)59-42(30-45(63)64)51(69)57-40(26-32(4)5)50(68)60-43(28-34(8)9)54(72)74-37/h31-43,47H,14-30H2,1-13H3,(H,55,62)(H,56,66)(H,57,69)(H,58,67)(H,59,71)(H,60,68)(H,61,70)(H,63,64)/t36?,37-,38+,39+,40-,41-,42+,43+,47+/m1/s1
InChIKey
OXICBAJOVLWQAT-HQLUSXTISA-N
Compound name
2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-methoxy-3-oxopropyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1049.6987 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1050.7060 321.1
[M+Na]+ 1072.6879 319.5
[M-H]- 1048.6914 311.6
[M+NH4]+ 1067.7325 316.2
[M+K]+ 1088.6619 292.4
[M+H-H2O]+ 1032.6960 290.5
[M+HCOO]- 1094.6969 316.2
[M+CH3COO]- 1108.7126 318.1
[M+Na-2H]- 1070.6734 328.4
[M]+ 1049.6982 326.4
[M]- 1049.6992 326.4
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.