CID 468836

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

Structural Information

Molecular Formula
C49H65N9O12S
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)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OC)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)C
InChI
InChI=1S/C49H65N9O12S/c1-27(2)20-35(53-47(66)44(28(3)4)57-46(65)36(51-29(5)60)22-31-24-50-33-15-11-10-14-32(31)33)38(61)23-41(63)52-34(45(64)54-37(48(67)69-6)21-30-12-8-7-9-13-30)16-17-40(62)55-39-18-19-58(49(68)56-39)42-26-71-43(25-59)70-42/h7-15,18-19,24,27-28,34-38,42-44,50,59,61H,16-17,20-23,25-26H2,1-6H3,(H,51,60)(H,52,63)(H,53,66)(H,54,64)(H,57,65)(H,55,56,62,68)/t34-,35?,36-,37-,38-,42+,43-,44-/m0/s1
InChIKey
MXSKYBDYRJGDAX-WCAKLFOVSA-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-(hydroxymethyl)-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

1003.4473 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1004.4546 308.8
[M+Na]+ 1026.4365 310.2
[M-H]- 1002.4400 314.8
[M+NH4]+ 1021.4811 312.7
[M+K]+ 1042.4105 307.0
[M+H-H2O]+ 986.44456 285.9
[M+HCOO]- 1048.4455 312.1
[M+CH3COO]- 1062.4612 313.7
[M+Na-2H]- 1024.4220 334.8
[M]+ 1003.4468 356.8
[M]- 1003.4478 356.8
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.