CID 73774585

Schembl30715216

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

3
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

patents stripe