CID 491622

Schembl13708043

Structural Information

Molecular Formula
C33H51N5O9S
SMILES
CCCC(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](C(C)(C)SC)NC(=O)OCC(C)C
InChI
InChI=1S/C33H51N5O9S/c1-9-13-22(26(40)29(42)34-17-24(39)37-25(31(44)45)21-14-11-10-12-15-21)35-28(41)23(16-19(2)3)36-30(43)27(33(6,7)48-8)38-32(46)47-18-20(4)5/h10-12,14-15,19-20,22-23,25,27H,9,13,16-18H2,1-8H3,(H,34,42)(H,35,41)(H,36,43)(H,37,39)(H,38,46)(H,44,45)/t22?,23-,25-,27+/m0/s1
InChIKey
XZWHJEYSXBMFLG-YAKJAMNNSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(2-methylpropoxycarbonylamino)-3-methylsulfanylbutanoyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

693.34076 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.34804 241.6
[M+Na]+ 716.32998 256.5
[M-H]- 692.33348 258.3
[M+NH4]+ 711.37458 258.7
[M+K]+ 732.30392 254.2
[M+H-H2O]+ 676.33802 243.0
[M+HCOO]- 738.33896 220.7
[M+CH3COO]- 752.35461 288.4
[M+Na-2H]- 714.31543 234.3
[M]+ 693.34021 235.4
[M]- 693.34131 235.4
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

patents stripe