CID 129909118

3-[(3s,6r,9s,12s,15r,18s,21s,25r)-9-(carboxymethyl)-6,15,18-triisobutyl-3,12-diisopropyl-25-(8-methyldecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid

Structural Information

Molecular Formula
C51H89N7O13
SMILES
CCC(C)CCCCCCC[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)C(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
InChI
InChI=1S/C51H89N7O13/c1-13-33(12)19-17-15-14-16-18-20-34-26-40(59)52-35(21-22-41(60)61)45(64)53-36(23-28(2)3)46(65)54-37(24-29(4)5)48(67)57-43(31(8)9)50(69)56-39(27-42(62)63)47(66)55-38(25-30(6)7)49(68)58-44(32(10)11)51(70)71-34/h28-39,43-44H,13-27H2,1-12H3,(H,52,59)(H,53,64)(H,54,65)(H,55,66)(H,56,69)(H,57,67)(H,58,68)(H,60,61)(H,62,63)/t33?,34-,35+,36+,37-,38-,39+,43+,44+/m1/s1
InChIKey
IEDTYIWVSSTUKZ-PDTXTUKSSA-N
Compound name
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(8-methyldecyl)-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1007.65186 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1008.6591 312.9
[M+Na]+ 1030.6411 311.0
[M-H]- 1006.6446 303.2
[M+NH4]+ 1025.6857 308.0
[M+K]+ 1046.6150 285.0
[M+H-H2O]+ 990.64912 282.4
[M+HCOO]- 1052.6501 308.1
[M+CH3COO]- 1066.6657 310.2
[M+Na-2H]- 1028.6265 320.0
[M]+ 1007.6513 317.8
[M]- 1007.6524 317.8
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.