CID 484679

L-l-e-y-s-l

Structural Information

Molecular Formula
C35H56N6O10
SMILES
CC(C)C[C@@H](C=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C35H56N6O10/c1-19(2)13-23(17-42)37-35(51)29(18-43)41-34(50)28(16-22-7-9-24(44)10-8-22)40-32(48)26(11-12-30(45)46)38-33(49)27(15-21(5)6)39-31(47)25(36)14-20(3)4/h7-10,17,19-21,23,25-29,43-44H,11-16,18,36H2,1-6H3,(H,37,51)(H,38,49)(H,39,47)(H,40,48)(H,41,50)(H,45,46)/t23-,25-,26-,27-,28-,29-/m0/s1
InChIKey
YOZBEGOTTQTWBI-DHPWCFLCSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

720.40576 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.41304 262.6
[M+Na]+ 743.39498 260.7
[M-H]- 719.39848 267.7
[M+NH4]+ 738.43958 265.3
[M+K]+ 759.36892 255.4
[M+H-H2O]+ 703.40302 241.5
[M+HCOO]- 765.40396 266.0
[M+CH3COO]- 779.41961 298.3
[M+Na-2H]- 741.38043 300.7
[M]+ 720.40521 301.3
[M]- 720.40631 301.3
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.