CID 468823

2-hydroxymethyl-5-[n4-(1,6-dioxohexyl-trp-val-sta-nh-chph-ch2-ph)cytosin-1'-yl]-1,3-oxathiolane

Structural Information

Molecular Formula
C52H66N8O9S
SMILES
CC(C)CC([C@H](CC(=O)NC(CC1=CC=CC=C1)C2=CC=CC=C2)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)CCCCC(=O)NC5=NC(=O)N(C=C5)[C@H]6CS[C@H](O6)CO
InChI
InChI=1S/C52H66N8O9S/c1-32(2)25-40(42(62)28-46(65)54-39(35-17-9-6-10-18-35)26-34-15-7-5-8-16-34)56-51(67)49(33(3)4)59-50(66)41(27-36-29-53-38-20-12-11-19-37(36)38)55-44(63)21-13-14-22-45(64)57-43-23-24-60(52(68)58-43)47-31-70-48(30-61)69-47/h5-12,15-20,23-24,29,32-33,39-42,47-49,53,61-62H,13-14,21-22,25-28,30-31H2,1-4H3,(H,54,65)(H,55,63)(H,56,67)(H,59,66)(H,57,58,64,68)/t39?,40?,41-,42-,47+,48-,49-/m0/s1
InChIKey
UGYIPCJZKRGOTI-PBNDKNHQSA-N
Compound name
N'-[(2S)-1-[[(2S)-1-[[(3S)-1-(1,2-diphenylethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

978.46735 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.47463 300.8
[M+Na]+ 1001.4566 306.4
[M-H]- 977.46007 306.0
[M+NH4]+ 996.50117 305.9
[M+K]+ 1017.4305 301.6
[M+H-H2O]+ 961.46461 278.0
[M+HCOO]- 1023.4656 305.5
[M+CH3COO]- 1037.4812 307.3
[M+Na-2H]- 999.44202 324.1
[M]+ 978.46680 351.8
[M]- 978.46790 351.8
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.