CID 512536

Nh2-asp-fno-leu-glu-cha-cys-oh

Structural Information

Molecular Formula
C36H53N7O13S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C36H53N7O13S/c1-19(2)14-25(40-34(51)26(39-31(48)23(37)17-30(46)47)16-21-8-10-22(11-9-21)43(55)56)33(50)38-24(12-13-29(44)45)32(49)41-27(15-20-6-4-3-5-7-20)35(52)42-28(18-57)36(53)54/h8-11,19-20,23-28,57H,3-7,12-18,37H2,1-2H3,(H,38,50)(H,39,48)(H,40,51)(H,41,49)(H,42,52)(H,44,45)(H,46,47)(H,53,54)/t23-,24-,25-,26-,27-,28-/m0/s1
InChIKey
BBVYFLDDYKIBCW-QUQVWLGBSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

823.3422 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.34948 264.4
[M+Na]+ 846.33142 262.0
[M-H]- 822.33492 271.9
[M+NH4]+ 841.37602 268.5
[M+K]+ 862.30536 258.9
[M+H-H2O]+ 806.33946 244.6
[M+HCOO]- 868.34040 269.0
[M+CH3COO]- 882.35605 298.9
[M+Na-2H]- 844.31687 311.8
[M]+ 823.34165 315.1
[M]- 823.34275 315.1
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.