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

literature stripe

Patent stripe

patents stripe