CID 5481013

2-hydroxymethyl-5-[n4-(cbztyr-val-sta-ala-sta-4-aminobutyl)cytosin-1'-yl]-1,3-oxathiolane

Structural Information

Molecular Formula
C53H79N9O13S
SMILES
C[C@@H](C(=O)NC(CC(C)C)[C@H](CC(=O)NCCCCNC1=NC(=O)N(C=C1)[C@H]2CS[C@H](O2)CO)O)NC(=O)C[C@@H](C(CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C53H79N9O13S/c1-31(2)23-38(41(65)26-44(67)55-21-12-11-20-54-43-19-22-62(52(72)60-43)46-30-76-47(28-63)75-46)57-49(69)34(7)56-45(68)27-42(66)39(24-32(3)4)58-51(71)48(33(5)6)61-50(70)40(25-35-15-17-37(64)18-16-35)59-53(73)74-29-36-13-9-8-10-14-36/h8-10,13-19,22,31-34,38-42,46-48,63-66H,11-12,20-21,23-30H2,1-7H3,(H,55,67)(H,56,68)(H,57,69)(H,58,71)(H,59,73)(H,61,70)(H,54,60,72)/t34-,38?,39?,40-,41-,42-,46+,47-,48-/m0/s1
InChIKey
CXLZQLYEWXXSDH-DBCQOXNFSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-3-hydroxy-1-[[(2S)-1-[[(3S)-3-hydroxy-1-[4-[[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]butylamino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1081.5518 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1082.5591 335.1
[M+Na]+ 1104.5410 334.1
[M-H]- 1080.5445 341.7
[M+NH4]+ 1099.5856 338.1
[M+K]+ 1120.5150 329.4
[M+H-H2O]+ 1064.5491 311.2
[M+HCOO]- 1126.5500 336.9
[M+CH3COO]- 1140.5657 337.9
[M+Na-2H]- 1102.5265 369.0
[M]+ 1081.5513 379.5
[M]- 1081.5523 379.5
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.