CID 3002120

Sulbutiamine

Structural Information

Molecular Formula
C32H46N8O6S2
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)C(C)C)\CCOC(=O)C(C)C)/C)C=O
InChI
InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21+,28-22+
InChIKey
CKHJPWQVLKHBIH-GPAWKIAZSA-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-(2-methylpropanoyloxy)pent-2-en-3-yl]disulfanyl]pent-3-enyl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

49
References

1482
Patents

702.29816 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.30544 247.6
[M+Na]+ 725.28738 248.0
[M+NH4]+ 720.33198 283.5
[M+K]+ 741.26132 246.4
[M-H]- 701.29088 245.5
[M+Na-2H]- 723.27283 247.2
[M]+ 702.29761 246.7
[M]- 702.29871 246.7
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