CID 122177445

Colisporifungin

Structural Information

Molecular Formula
C47H66N8O10
SMILES
CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H]1[C@H](OC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCNC1=O)CC2=CNC3=CC=CC=C32)CO)CC4=CC=CC=C4)C
InChI
InChI=1S/C47H66N8O10/c1-3-4-5-6-7-8-9-10-14-21-40(58)51-35(22-23-39(48)57)43(60)55-42-30(2)65-47(64)37(26-31-17-12-11-13-18-31)53-45(62)38(29-56)54-44(61)36(52-41(59)24-25-49-46(42)63)27-32-28-50-34-20-16-15-19-33(32)34/h11-13,15-20,28,30,35-38,42,50,56H,3-10,14,21-27,29H2,1-2H3,(H2,48,57)(H,49,63)(H,51,58)(H,52,59)(H,53,62)(H,54,61)(H,55,60)/t30-,35+,36-,37-,38+,42+/m1/s1
InChIKey
IYDPPFXSKSVCFU-OKQHFOSFSA-N
Compound name
(2S)-N-[(3R,6S,9R,16S,17R)-3-benzyl-6-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-17-methyl-2,5,8,11,15-pentaoxo-1-oxa-4,7,10,14-tetrazacycloheptadec-16-yl]-2-(dodecanoylamino)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

902.4902 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.49748 298.9
[M+Na]+ 925.47942 301.4
[M-H]- 901.48292 290.7
[M+NH4]+ 920.52402 297.0
[M+K]+ 941.45336 286.5
[M+H-H2O]+ 885.48746 269.3
[M+HCOO]- 947.48840 297.2
[M+CH3COO]- 961.50405 299.5
[M+Na-2H]- 923.46487 307.7
[M]+ 902.48965 314.9
[M]- 902.49075 314.9
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.