CID 129909241

Methyl 3-[(3s,6r,9s,12s,15r,18s,21s,25r)-6,15,18-triisobutyl-3,12-diisopropyl-9-(2-methoxy-2-oxo-ethyl)-25-(8-methylnonyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoate

Structural Information

Molecular Formula
C52H91N7O13
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)OC)C(C)C)CC(C)C)CC(C)C)CCC(=O)OC
InChI
InChI=1S/C52H91N7O13/c1-29(2)20-18-16-15-17-19-21-35-27-41(60)53-36(22-23-42(61)70-13)46(63)54-37(24-30(3)4)47(64)55-38(25-31(5)6)49(66)58-44(33(9)10)51(68)57-40(28-43(62)71-14)48(65)56-39(26-32(7)8)50(67)59-45(34(11)12)52(69)72-35/h29-40,44-45H,15-28H2,1-14H3,(H,53,60)(H,54,63)(H,55,64)(H,56,65)(H,57,68)(H,58,66)(H,59,67)/t35-,36+,37+,38-,39-,40+,44+,45+/m1/s1
InChIKey
ZCUUFFHMEFOEFH-XSWXRJNCSA-N
Compound name
methyl 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(2-methoxy-2-oxoethyl)-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]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1021.6675 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1022.6748 316.7
[M+Na]+ 1044.6567 315.2
[M-H]- 1020.6602 307.3
[M+NH4]+ 1039.7013 311.9
[M+K]+ 1060.6307 287.7
[M+H-H2O]+ 1004.6648 286.3
[M+HCOO]- 1066.6657 312.0
[M+CH3COO]- 1080.6814 314.0
[M+Na-2H]- 1042.6422 323.6
[M]+ 1021.6670 322.3
[M]- 1021.6680 322.3
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.