CID 502999

Phch2ch2co-n-me-val-ile-asp(pyrrolidino)-asp(dime)-leu-oh

Structural Information

Molecular Formula
C41H64N6O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C(=O)O)NC(=O)[C@H](C(C)C)N(C)C(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C41H64N6O10/c1-10-26(6)32(44-37(52)33(25(4)5)46(9)30(48)19-18-27-16-12-11-13-17-27)36(51)42-28(23-31(49)47-20-14-15-21-47)35(50)45-34(41(7,8)40(56)57)38(53)43-29(39(54)55)22-24(2)3/h11-13,16-17,24-26,28-29,32-34H,10,14-15,18-23H2,1-9H3,(H,42,51)(H,43,53)(H,44,52)(H,45,50)(H,54,55)(H,56,57)/t26-,28-,29-,32-,33-,34+/m0/s1
InChIKey
FHFQSHITCGEVBM-RRCQHFHRSA-N
Compound name
(3S)-4-[[(1S)-1-carboxy-3-methylbutyl]amino]-2,2-dimethyl-3-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

800.4684 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.47568 268.6
[M+Na]+ 823.45762 267.5
[M-H]- 799.46112 275.7
[M+NH4]+ 818.50222 271.8
[M+K]+ 839.43156 260.8
[M+H-H2O]+ 783.46566 245.3
[M+HCOO]- 845.46660 272.3
[M+CH3COO]- 859.48225 309.4
[M+Na-2H]- 821.44307 301.6
[M]+ 800.46785 310.3
[M]- 800.46895 310.3
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.