CID 481475

(4s)-5-[[(1s)-1-[[(1s)-1-[(2s)-2-[[(1s)-1-allyl-5-methyl-2,3-dioxo-hexyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-tert-butyl-amino]-4-[[(2s)-2-(tert-butoxycarbonylamino)-4-hydroxy-4-oxo-butanoyl]-tert-butyl-amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C47H78N6O13
SMILES
CC(C)CC(=O)C(=O)[C@H](CC=C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C(=O)[C@H](CCC(=O)O)N(C(=O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C47H78N6O13/c1-17-19-29(38(59)33(54)24-26(2)3)48-39(60)31-20-18-23-51(31)43(64)36(27(4)5)50-40(61)37(28(6)7)53(46(11,12)13)42(63)32(21-22-34(55)56)52(45(8,9)10)41(62)30(25-35(57)58)49-44(65)66-47(14,15)16/h17,26-32,36-37H,1,18-25H2,2-16H3,(H,48,60)(H,49,65)(H,50,61)(H,55,56)(H,57,58)/t29-,30-,31-,32-,36-,37-/m0/s1
InChIKey
GYWJDAPQUMMOML-ZVUCPCRKSA-N
Compound name
(4S)-4-[tert-butyl-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[tert-butyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S)-2-[[(4S)-8-methyl-5,6-dioxonon-1-en-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

934.5627 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.56998 267.6
[M+Na]+ 957.55192 264.8
[M-H]- 933.55542 277.5
[M+NH4]+ 952.59652 270.6
[M+K]+ 973.52586 255.1
[M+H-H2O]+ 917.55996 245.5
[M+HCOO]- 979.56090 271.2
[M+CH3COO]- 993.57655 328.7
[M+Na-2H]- 955.53737 304.7
[M]+ 934.56215 305.5
[M]- 934.56325 305.5
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.