CID 10509870

N-virip

Structural Information

Molecular Formula
C39H68N8O12S
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C39H68N8O12S/c1-9-21(5)30(45-32(51)23(7)41-34(53)25(13-14-29(49)50)42-33(52)24(40)18-20(3)4)38(57)47-16-11-12-28(47)37(56)43-26(15-17-60-8)35(54)44-27(19-48)36(55)46-31(39(58)59)22(6)10-2/h20-28,30-31,48H,9-19,40H2,1-8H3,(H,41,53)(H,42,52)(H,43,56)(H,44,54)(H,45,51)(H,46,55)(H,49,50)(H,58,59)/t21-,22-,23-,24-,25-,26-,27-,28-,30-,31-/m0/s1
InChIKey
XOIIVDZAVNDTPV-FYBHFKTOSA-N
Compound name
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

872.4677 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.47498 285.6
[M+Na]+ 895.45692 281.2
[M-H]- 871.46042 292.2
[M+NH4]+ 890.50152 287.8
[M+K]+ 911.43086 278.8
[M+H-H2O]+ 855.46496 263.8
[M+HCOO]- 917.46590 287.7
[M+CH3COO]- 931.48155 289.9
[M+Na-2H]- 893.44237 322.3
[M]+ 872.46715 325.6
[M]- 872.46825 325.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.