CID 502982

Dat-val-ile-nhch[ch2co-nh(ch2ch3)]-co-asp-leu-oh

Structural Information

Molecular Formula
C35H54N6O11
SMILES
CC[C@H](C)[C@@H](C(=O)NC(CC(=O)NCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CC1=CC=C(C=C1)O
InChI
InChI=1S/C35H54N6O11/c1-8-20(7)30(41-33(49)29(19(5)6)40-27(44)15-21-10-12-22(42)13-11-21)34(50)38-23(16-26(43)36-9-2)31(47)37-24(17-28(45)46)32(48)39-25(35(51)52)14-18(3)4/h10-13,18-20,23-25,29-30,42H,8-9,14-17H2,1-7H3,(H,36,43)(H,37,47)(H,38,50)(H,39,48)(H,40,44)(H,41,49)(H,45,46)(H,51,52)/t20-,23?,24-,25-,29-,30-/m0/s1
InChIKey
GSKULUVZCPBHKJ-UKVITZQTSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[4-(ethylamino)-2-[[(2S,3S)-2-[[(2S)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.3851 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.39238 263.4
[M+Na]+ 757.37432 260.8
[M-H]- 733.37782 269.3
[M+NH4]+ 752.41892 266.0
[M+K]+ 773.34826 255.0
[M+H-H2O]+ 717.38236 242.1
[M+HCOO]- 779.38330 266.7
[M+CH3COO]- 793.39895 300.1
[M+Na-2H]- 755.35977 301.8
[M]+ 734.38455 302.2
[M]- 734.38565 302.2
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.