CID 452306

Pantethine

Structural Information

Molecular Formula
C22H42N4O8S2
SMILES
CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O
InChI
InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1
InChIKey
DJWYOLJPSHDSAL-ROUUACIJSA-N
Compound name
(2R)-N-[3-[2-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

172
References

5537
Patents

554.2444 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.25168 231.6
[M+Na]+ 577.23362 248.2
[M+NH4]+ 572.27822 239.4
[M+K]+ 593.20756 238.1
[M-H]- 553.23712 238.7
[M+Na-2H]- 575.21907 240.4
[M]+ 554.24385 236.5
[M]- 554.24495 236.5
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