CID 129909240

3-[(3s,6r,9s,12s,15r,18s,21s,25r)-9-(carboxymethyl)-6,15,18-triisobutyl-3,12-diisopropyl-25-(8-methylnonyl)-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
C50H87N7O13
SMILES
CC(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/C50H87N7O13/c1-27(2)18-16-14-13-15-17-19-33-25-39(58)51-34(20-21-40(59)60)44(63)52-35(22-28(3)4)45(64)53-36(23-29(5)6)47(66)56-42(31(9)10)49(68)55-38(26-41(61)62)46(65)54-37(24-30(7)8)48(67)57-43(32(11)12)50(69)70-33/h27-38,42-43H,13-26H2,1-12H3,(H,51,58)(H,52,63)(H,53,64)(H,54,65)(H,55,68)(H,56,66)(H,57,67)(H,59,60)(H,61,62)/t33-,34+,35+,36-,37-,38+,42+,43+/m1/s1
InChIKey
HIXXDYRJVHIAAG-MSKWXACSSA-N
Compound name
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(8-methylnonyl)-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

993.63617 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 994.64345 310.3
[M+Na]+ 1016.6254 308.5
[M-H]- 992.62889 300.7
[M+NH4]+ 1011.6700 305.4
[M+K]+ 1032.5993 282.6
[M+H-H2O]+ 976.63343 280.0
[M+HCOO]- 1038.6344 305.6
[M+CH3COO]- 1052.6500 307.8
[M+Na-2H]- 1014.6108 317.3
[M]+ 993.63562 315.3
[M]- 993.63672 315.3
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

No patent data available for this compound.