CID 499919

Gb4k

Structural Information

Molecular Formula
C38H72N16O14
SMILES
C1C(C(C(C(C1NC(=O)CCCN=C(N)N)OC2C(C(C(C(O2)CNC(=O)CCCN=C(N)N)O)O)O)O)OC3CC(C(C(O3)CO)O)NC(=O)CCCN=C(N)N)NC(=O)CCCN=C(N)N
InChI
InChI=1S/C38H72N16O14/c39-35(40)47-9-1-5-22(56)51-15-20-28(61)29(62)30(63)34(66-20)68-33-19(54-25(59)8-4-12-50-38(45)46)13-18(53-24(58)7-3-11-49-37(43)44)32(31(33)64)67-26-14-17(27(60)21(16-55)65-26)52-23(57)6-2-10-48-36(41)42/h17-21,26-34,55,60-64H,1-16H2,(H,51,56)(H,52,57)(H,53,58)(H,54,59)(H4,39,40,47)(H4,41,42,48)(H4,43,44,49)(H4,45,46,50)
InChIKey
QCPQKCODXNOHQM-UHFFFAOYSA-N
Compound name
N-[[6-[4,6-bis[4-(diaminomethylideneamino)butanoylamino]-3-[4-[4-(diaminomethylideneamino)butanoylamino]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-4-(diaminomethylideneamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

976.5414 Da
Monoisotopic Mass

-10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.54868 275.1
[M+Na]+ 999.53062 264.8
[M-H]- 975.53412 273.1
[M+NH4]+ 994.57522 273.1
[M+K]+ 1015.5046 278.9
[M+H-H2O]+ 959.53866 259.5
[M+HCOO]- 1021.5396 272.9
[M+CH3COO]- 1035.5553 275.0
[M+Na-2H]- 997.51607 326.2
[M]+ 976.54085 283.0
[M]- 976.54195 283.0
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.