CID 468835

Actrp-val-sta-glu-omega-n4[2-tert-butyldiphenylsilyloxymethyl-5-(cytosin-1'-yl)-1,3-oxathiolane]-phe-och3

Structural Information

Molecular Formula
C65H83N9O12SSi
SMILES
CC(C)CC([C@H](CC(=O)N[C@@H](CCC(=O)NC1=NC(=O)N(C=C1)[C@H]2CS[C@H](O2)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)OC)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC6=CNC7=CC=CC=C76)NC(=O)C
InChI
InChI=1S/C65H83N9O12SSi/c1-40(2)33-50(69-62(81)59(41(3)4)73-61(80)51(67-42(5)75)35-44-37-66-48-28-20-19-27-47(44)48)53(76)36-56(78)68-49(60(79)70-52(63(82)84-9)34-43-21-13-10-14-22-43)29-30-55(77)71-54-31-32-74(64(83)72-54)57-39-87-58(86-57)38-85-88(65(6,7)8,45-23-15-11-16-24-45)46-25-17-12-18-26-46/h10-28,31-32,37,40-41,49-53,57-59,66,76H,29-30,33-36,38-39H2,1-9H3,(H,67,75)(H,68,78)(H,69,81)(H,70,79)(H,73,80)(H,71,72,77,83)/t49-,50?,51-,52-,53-,57+,58-,59-/m0/s1
InChIKey
APMWKJSUOQSEKG-XNCRTKIHSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(3S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-5-[[1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1241.5651 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1242.5724 326.4
[M+Na]+ 1264.5543 332.1
[M-H]- 1240.5578 335.8
[M+NH4]+ 1259.5989 332.2
[M+K]+ 1280.5283 324.0
[M+H-H2O]+ 1224.5624 301.1
[M+HCOO]- 1286.5633 331.2
[M+CH3COO]- 1300.5790 332.2
[M+Na-2H]- 1262.5398 355.2
[M]+ 1241.5646 380.9
[M]- 1241.5656 380.9
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.