CID 3034022

Bisbentiamine

Structural Information

Molecular Formula
C38H42N8O6S2
SMILES
CC1=NC=C(C(=N1)N)CN(/C(=C(/SS/C(=C(/N(C=O)CC2=CN=C(N=C2N)C)\C)/CCOC(=O)C3=CC=CC=C3)\CCOC(=O)C4=CC=CC=C4)/C)C=O
InChI
InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+
InChIKey
IWXAZSAGYJHXPX-BCEWYCLDSA-N
Compound name
[(E)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

1161
Patents

770.26685 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.27413 267.7
[M+Na]+ 793.25607 263.5
[M-H]- 769.25957 273.5
[M+NH4]+ 788.30067 256.4
[M+K]+ 809.23001 258.7
[M+H-H2O]+ 753.26411 254.7
[M+HCOO]- 815.26505 271.1
[M+CH3COO]- 829.28070 298.8
[M+Na-2H]- 791.24152 265.1
[M]+ 770.26630 273.3
[M]- 770.26740 273.3
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.