CID 485297

Phe-ser-tyr-glu-leu-oh

Structural Information

Molecular Formula
C32H43N5O10
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)N
InChI
InChI=1S/C32H43N5O10/c1-18(2)14-25(32(46)47)36-29(43)23(12-13-27(40)41)34-30(44)24(16-20-8-10-21(39)11-9-20)35-31(45)26(17-38)37-28(42)22(33)15-19-6-4-3-5-7-19/h3-11,18,22-26,38-39H,12-17,33H2,1-2H3,(H,34,44)(H,35,45)(H,36,43)(H,37,42)(H,40,41)(H,46,47)/t22-,23-,24-,25-,26-/m0/s1
InChIKey
RXZGRGKCIDCACS-LROMGURASA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

657.30096 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.30824 247.4
[M+Na]+ 680.29018 247.8
[M-H]- 656.29368 251.2
[M+NH4]+ 675.33478 250.4
[M+K]+ 696.26412 242.7
[M+H-H2O]+ 640.29822 226.0
[M+HCOO]- 702.29916 251.5
[M+CH3COO]- 716.31481 280.0
[M+Na-2H]- 678.27563 281.6
[M]+ 657.30041 284.3
[M]- 657.30151 284.3
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.