CID 491612

(2s)-2-[[2-[[(3r)-3-[[(2s)-2-[[(2s)-2-(isobutoxycarbonylamino)-2-(1-oxothian-4-yl)acetyl]amino]-4-methyl-pentanoyl]amino]-2-oxo-hexanoyl]amino]acetyl]amino]-2-phenyl-acetic acid

Structural Information

Molecular Formula
C34H51N5O10S
SMILES
CCC[C@H](C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCS(=O)CC2)NC(=O)OCC(C)C
InChI
InChI=1S/C34H51N5O10S/c1-6-10-24(29(41)32(44)35-18-26(40)38-28(33(45)46)22-11-8-7-9-12-22)36-30(42)25(17-20(2)3)37-31(43)27(23-13-15-50(48)16-14-23)39-34(47)49-19-21(4)5/h7-9,11-12,20-21,23-25,27-28H,6,10,13-19H2,1-5H3,(H,35,44)(H,36,42)(H,37,43)(H,38,40)(H,39,47)(H,45,46)/t23?,24-,25+,27+,28+,50?/m1/s1
InChIKey
LUOFLHNAQBBNLY-UIUHCAKZSA-N
Compound name
(2S)-2-[[2-[[(3R)-3-[[(2S)-4-methyl-2-[[(2S)-2-(2-methylpropoxycarbonylamino)-2-(1-oxothian-4-yl)acetyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.3357 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.34298 258.5
[M+Na]+ 744.32492 259.1
[M-H]- 720.32842 263.1
[M+NH4]+ 739.36952 269.1
[M+K]+ 760.29886 251.7
[M+H-H2O]+ 704.33296 238.1
[M+HCOO]- 766.33390 236.8
[M+CH3COO]- 780.34955 292.6
[M+Na-2H]- 742.31037 293.9
[M]+ 721.33515 298.8
[M]- 721.33625 298.8
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.