CID 73774585

Chebi:214473

Structural Information

Molecular Formula
C41H64N6O14
SMILES
CCCCCC(=O)OC1CC2CC(N(C2CC1OC3C(C(C(C(O3)C(=O)O)O)O)O)C(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)O)C(=O)NCCCCN=C(N)N
InChI
InChI=1S/C41H64N6O14/c1-4-5-6-9-31(50)59-29-19-23-18-27(36(54)44-14-7-8-15-45-41(42)43)47(26(23)20-30(29)60-40-34(53)32(51)33(52)35(61-40)39(57)58)38(56)25(16-21(2)3)46-37(55)28(49)17-22-10-12-24(48)13-11-22/h10-13,21,23,25-30,32-35,40,48-49,51-53H,4-9,14-20H2,1-3H3,(H,44,54)(H,46,55)(H,57,58)(H4,42,43,45)
InChIKey
GYBRMQYCKSSXID-UHFFFAOYSA-N
Compound name
6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-5-hexanoyloxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

864.44806 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.45534 288.2
[M+Na]+ 887.43728 285.4
[M-H]- 863.44078 288.2
[M+NH4]+ 882.48188 288.7
[M+K]+ 903.41122 286.4
[M+H-H2O]+ 847.44532 269.5
[M+HCOO]- 909.44626 289.0
[M+CH3COO]- 923.46191 291.6
[M+Na-2H]- 885.42273 318.0
[M]+ 864.44751 309.2
[M]- 864.44861 309.2
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.