CID 71712330

Chembl2407497

Structural Information

Molecular Formula
C45H70N12O15
SMILES
CCCCCCCCCCCCNC(=O)[C@H]1CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CO)CC(=O)N)CC(=O)N)CC2=CC=C(C=C2)O)CO
InChI
InChI=1S/C45H70N12O15/c1-2-3-4-5-6-7-8-9-10-11-16-49-39(66)31-21-37(64)52-32(23-58)44(71)53-27(17-25-12-14-26(60)15-13-25)41(68)54-28(18-34(46)61)40(67)50-22-38(65)51-29(19-35(47)62)42(69)57-33(24-59)45(72)55-30(20-36(48)63)43(70)56-31/h12-15,27-33,58-60H,2-11,16-24H2,1H3,(H2,46,61)(H2,47,62)(H2,48,63)(H,49,66)(H,50,67)(H,51,65)(H,52,64)(H,53,71)(H,54,68)(H,55,72)(H,56,70)(H,57,69)/t27-,28+,29+,30+,31-,32-,33+/m1/s1
InChIKey
MASOKCCEVQELSY-APAWVYDSSA-N
Compound name
(2R,5R,8S,14S,17S,20S,23R)-8,14,20-tris(2-amino-2-oxoethyl)-N-dodecyl-2,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

65
Patents

1018.50836 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1019.5156 296.4
[M+Na]+ 1041.4976 292.8
[M-H]- 1017.5011 282.2
[M+NH4]+ 1036.5422 289.7
[M+K]+ 1057.4715 274.8
[M+H-H2O]+ 1001.5056 263.1
[M+HCOO]- 1063.5066 289.9
[M+CH3COO]- 1077.5222 292.2
[M+Na-2H]- 1039.4830 303.2
[M]+ 1018.5078 293.7
[M]- 1018.5089 293.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.