CID 503002

Phch2ch2co-n-me-val-ile-asp(pyrrolidino)-asp-nhch2ch2c(ch3)2

Structural Information

Molecular Formula
C38H60N6O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)NCCC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C38H60N6O8/c1-8-26(6)33(42-38(52)34(25(4)5)43(7)30(45)17-16-27-14-10-9-11-15-27)37(51)41-28(22-31(46)44-20-12-13-21-44)36(50)40-29(23-32(47)48)35(49)39-19-18-24(2)3/h9-11,14-15,24-26,28-29,33-34H,8,12-13,16-23H2,1-7H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,47,48)/t26-,28-,29-,33-,34-/m0/s1
InChIKey
ZOOXCYPFUHETCB-YTYIDKSRSA-N
Compound name
(3S)-4-(3-methylbutylamino)-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

728.44727 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.45455 249.3
[M+Na]+ 751.43649 272.3
[M-H]- 727.43999 269.3
[M+NH4]+ 746.48109 271.6
[M+K]+ 767.41043 266.3
[M+H-H2O]+ 711.44453 256.5
[M+HCOO]- 773.44547 229.1
[M+CH3COO]- 787.46112 299.1
[M+Na-2H]- 749.42194 296.9
[M]+ 728.44672 242.6
[M]- 728.44782 242.6
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.