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

1
References

985
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

literature stripe

Patent stripe

patents stripe