CID 468831

2-hydroxymethyl-5-[n4-(1,6-dioxohexyl-trp-val-sta-glu(ochex)-phe-och3)cytosin-1'-yl]-1,3-oxathiolane

Structural Information

Molecular Formula
C60H83N9O14S
SMILES
CC(C)CC([C@H](CC(=O)N[C@@H](CCC(=O)OCC1CCCCC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)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/C60H83N9O14S/c1-36(2)28-44(47(71)31-51(74)62-43(24-25-53(75)82-34-39-18-10-7-11-19-39)56(76)65-46(59(79)81-5)29-38-16-8-6-9-17-38)64-58(78)55(37(3)4)68-57(77)45(30-40-32-61-42-21-13-12-20-41(40)42)63-49(72)22-14-15-23-50(73)66-48-26-27-69(60(80)67-48)52-35-84-54(33-70)83-52/h6,8-9,12-13,16-17,20-21,26-27,32,36-37,39,43-47,52,54-55,61,70-71H,7,10-11,14-15,18-19,22-25,28-31,33-35H2,1-5H3,(H,62,74)(H,63,72)(H,64,78)(H,65,76)(H,68,77)(H,66,67,73,80)/t43-,44?,45-,46-,47-,52+,54-,55-/m0/s1
InChIKey
SYKOFRMLGUCOQA-DKJIVCHZSA-N
Compound name
cyclohexylmethyl (4S)-4-[[(3S)-3-hydroxy-4-[[(2S)-2-[[(2S)-2-[[6-[[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]-5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1185.578 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1186.5853 333.4
[M+Na]+ 1208.5672 333.3
[M-H]- 1184.5707 339.9
[M+NH4]+ 1203.6118 336.6
[M+K]+ 1224.5412 330.0
[M+H-H2O]+ 1168.5753 308.6
[M+HCOO]- 1230.5762 335.4
[M+CH3COO]- 1244.5919 336.3
[M+Na-2H]- 1206.5527 361.0
[M]+ 1185.5775 378.1
[M]- 1185.5785 378.1
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.