CID 491613

(2s)-2-[[2-[[(3r)-3-[[(2s)-2-[[(2s)-2-[[2-(methanesulfonamido)-4-methyl-pentanoyl]amino]-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
C36H56N6O11S2
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)C(CC(C)C)NS(=O)(=O)C
InChI
InChI=1S/C36H56N6O11S2/c1-7-11-25(31(44)35(48)37-20-28(43)40-30(36(49)50)23-12-9-8-10-13-23)38-32(45)26(18-21(2)3)39-34(47)29(24-14-16-54(51)17-15-24)41-33(46)27(19-22(4)5)42-55(6,52)53/h8-10,12-13,21-22,24-27,29-30,42H,7,11,14-20H2,1-6H3,(H,37,48)(H,38,45)(H,39,47)(H,40,43)(H,41,46)(H,49,50)/t24?,25-,26+,27?,29+,30+,54?/m1/s1
InChIKey
TUQRFORPIXGOAX-WSOPFLLLSA-N
Compound name
(2S)-2-[[2-[[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2-(1-oxothian-4-yl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

812.34485 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.35213 262.7
[M+Na]+ 835.33407 264.3
[M-H]- 811.33757 269.3
[M+NH4]+ 830.37867 267.0
[M+K]+ 851.30801 256.3
[M+H-H2O]+ 795.34211 243.0
[M+HCOO]- 857.34305 267.7
[M+CH3COO]- 871.35870 306.8
[M+Na-2H]- 833.31952 300.9
[M]+ 812.34430 308.2
[M]- 812.34540 308.2
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.