CID 473602

Succ-y-v-s-q-n-f-p-i-v-g-n-r-nhibu

Structural Information

Molecular Formula
C45H70N10O13
SMILES
CC[C@H](C)C(C(=O)NC(C)(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)CCC(=O)O
InChI
InChI=1S/C45H70N10O13/c1-8-25(4)37(43(67)54-45(5,6)7)53-41(65)31-15-12-20-55(31)44(68)29(21-26-13-10-9-11-14-26)50-39(63)28(22-33(47)58)49-38(62)27(16-17-32(46)57)48-40(64)30(23-56)51-42(66)36(24(2)3)52-34(59)18-19-35(60)61/h9-11,13-14,24-25,27-31,36-37,56H,8,12,15-23H2,1-7H3,(H2,46,57)(H2,47,58)(H,48,64)(H,49,62)(H,50,63)(H,51,66)(H,52,59)(H,53,65)(H,54,67)(H,60,61)/t25-,27-,28-,29-,30-,31-,36-,37?/m0/s1
InChIKey
DEFKWNUGTUZAQL-YWLQCJDLSA-N
Compound name
4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

958.5124 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.51968 297.3
[M+Na]+ 981.50162 290.6
[M-H]- 957.50512 304.2
[M+NH4]+ 976.54622 298.4
[M+K]+ 997.47556 289.9
[M+H-H2O]+ 941.50966 271.8
[M+HCOO]- 1003.5106 297.9
[M+CH3COO]- 1017.5263 299.8
[M+Na-2H]- 979.48707 336.3
[M]+ 958.51185 332.1
[M]- 958.51295 332.1
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.