CID 491624

Schembl14601818

Structural Information

Molecular Formula
C40H63N5O11S
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)SCC(=O)OCC)NC(=O)OCC(C)C
InChI
InChI=1S/C40H63N5O11S/c1-12-17-27(32(48)35(50)41-21-29(46)44-31(26-18-15-14-16-19-26)37(52)56-39(7,8)9)42-34(49)28(20-24(3)4)43-36(51)33(45-38(53)55-22-25(5)6)40(10,11)57-23-30(47)54-13-2/h14-16,18-19,24-25,27-28,31,33H,12-13,17,20-23H2,1-11H3,(H,41,50)(H,42,49)(H,43,51)(H,44,46)(H,45,53)/t27?,28-,31-,33+/m0/s1
InChIKey
LIGFBBRTIMYIBE-QAVSUDIUSA-N
Compound name
tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

821.4245 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.43178 260.5
[M+Na]+ 844.41372 275.0
[M-H]- 820.41722 280.8
[M+NH4]+ 839.45832 284.1
[M+K]+ 860.38766 276.6
[M+H-H2O]+ 804.42176 261.7
[M+HCOO]- 866.42270 238.0
[M+CH3COO]- 880.43835 309.4
[M+Na-2H]- 842.39917 297.8
[M]+ 821.42395 260.3
[M]- 821.42505 260.3
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