CID 44585614

Colimycine

Structural Information

Molecular Formula
C45H85N13O10
SMILES
CCC(C)CCCCC(=O)NCC[C@H]1C(=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)N1)CC(C)C)CCN)CC(C)C)CCN)CCN)CCN)[C@@H](C)O
InChI
InChI=1S/C45H85N13O10/c1-8-27(6)11-9-10-12-36(60)50-22-17-33-42(65)58-37(28(7)59)45(68)55-32(16-21-49)39(62)51-29(13-18-46)38(61)52-30(14-19-47)40(63)56-34(23-25(2)3)43(66)53-31(15-20-48)41(64)57-35(24-26(4)5)44(67)54-33/h25-35,37,59H,8-24,46-49H2,1-7H3,(H,50,60)(H,51,62)(H,52,61)(H,53,66)(H,54,67)(H,55,68)(H,56,63)(H,57,64)(H,58,65)/t27?,28-,29+,30+,31+,32+,33+,34+,35+,37+/m1/s1
InChIKey
RPABDKTXMKOGKI-OYTUFZPASA-N
Compound name
6-methyl-N-[2-[(2S,5S,8S,11S,14S,17S,20S,23S)-8,11,14,20-tetrakis(2-aminoethyl)-5-[(1R)-1-hydroxyethyl]-17,23-bis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]ethyl]octanamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

6304
References

932
Patents

967.65424 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 968.66152 312.3
[M+Na]+ 990.64346 308.9
[M-H]- 966.64696 297.3
[M+NH4]+ 985.68806 305.8
[M+K]+ 1006.6174 291.0
[M+H-H2O]+ 950.65150 279.7
[M+HCOO]- 1012.6524 305.6
[M+CH3COO]- 1026.6681 307.5
[M+Na-2H]- 988.62891 321.6
[M]+ 967.65369 313.8
[M]- 967.65479 313.8
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.