CID 76956918

Pantenicate

Structural Information

Molecular Formula
C62H78N8O20S2
SMILES
CC(C)(COC(=O)CCC(=O)OCC1=CN=CC=C1)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COC(=O)CCC(=O)OCC2=CN=CC=C2)OC(=O)CCC(=O)OCC3=CN=CC=C3)OC(=O)CCC(=O)OCC4=CN=CC=C4
InChI
InChI=1S/C62H78N8O20S2/c1-61(2,41-87-53(77)15-13-49(73)83-37-43-9-5-23-63-33-43)57(89-55(79)19-17-51(75)85-39-45-11-7-25-65-35-45)59(81)69-27-21-47(71)67-29-31-91-92-32-30-68-48(72)22-28-70-60(82)58(90-56(80)20-18-52(76)86-40-46-12-8-26-66-36-46)62(3,4)42-88-54(78)16-14-50(74)84-38-44-10-6-24-64-34-44/h5-12,23-26,33-36,57-58H,13-22,27-32,37-42H2,1-4H3,(H,67,71)(H,68,72)(H,69,81)(H,70,82)/t57-,58-/m0/s1
InChIKey
PCGCUXHCEFYPOT-YQOHNZFASA-N
Compound name
4-O-[(3R)-4-[[3-[2-[2-[3-[[(2R)-3,3-dimethyl-2,4-bis[[4-oxo-4-(pyridin-3-ylmethoxy)butanoyl]oxy]butanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxo-3-[4-oxo-4-(pyridin-3-ylmethoxy)butanoyl]oxybutyl] 1-O-(pyridin-3-ylmethyl) butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

1318.4774 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1319.4847 350.7
[M+Na]+ 1341.4666 360.9
[M+NH4]+ 1336.5112 359.0
[M+K]+ 1357.4406 351.9
[M-H]- 1317.4701 355.1
[M+Na-2H]- 1339.4521 379.7
[M]+ 1318.4769 358.6
[M]- 1318.4779 358.6
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