CID 460886

N^4-(1,8-dioxooctyl-trp-val-sta-ch(ph)-ch2ph)-2',3'-dideoxycytidine

Structural Information

Molecular Formula
C55H72N8O9
SMILES
CC(C)C[C@@H]([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)CCCCCCC(=O)NC5=NC(=O)N(C=C5)[C@H]6CC[C@H](O6)CO
InChI
InChI=1S/C55H72N8O9/c1-35(2)29-44(46(65)32-50(68)57-43(38-19-11-8-12-20-38)30-37-17-9-7-10-18-37)59-54(70)52(36(3)4)62-53(69)45(31-39-33-56-42-22-16-15-21-41(39)42)58-48(66)23-13-5-6-14-24-49(67)60-47-27-28-63(55(71)61-47)51-26-25-40(34-64)72-51/h7-12,15-22,27-28,33,35-36,40,43-46,51-52,56,64-65H,5-6,13-14,23-26,29-32,34H2,1-4H3,(H,57,68)(H,58,66)(H,59,70)(H,62,69)(H,60,61,67,71)/t40-,43?,44-,45-,46-,51+,52-/m0/s1
InChIKey
GRPSHQBAEOHJTM-GWVBPVHASA-N
Compound name
N'-[(2S)-1-[[(2S)-1-[[(3S,4S)-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-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

988.54224 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.54952 301.5
[M+Na]+ 1011.5315 305.2
[M-H]- 987.53496 306.0
[M+NH4]+ 1006.5761 305.6
[M+K]+ 1027.5054 301.1
[M+H-H2O]+ 971.53950 277.4
[M+HCOO]- 1033.5404 305.2
[M+CH3COO]- 1047.5561 307.1
[M+Na-2H]- 1009.5169 324.9
[M]+ 988.54169 347.5
[M]- 988.54279 347.5
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.