CID 464500

Ac-ser-leu-asn-phe[chohch2]pro-ile-phe-ome

Structural Information

Molecular Formula
C46H68N8O11
SMILES
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)OC)NC(=O)C2CCCN2CC([C@H](CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C)O
InChI
InChI=1S/C46H68N8O11/c1-7-28(4)40(45(63)52-35(46(64)65-6)23-31-17-12-9-13-18-31)53-44(62)37-19-14-20-54(37)25-38(57)32(22-30-15-10-8-11-16-30)49-42(60)34(24-39(47)58)51-41(59)33(21-27(2)3)50-43(61)36(26-55)48-29(5)56/h8-13,15-18,27-28,32-38,40,55,57H,7,14,19-26H2,1-6H3,(H2,47,58)(H,48,56)(H,49,60)(H,50,61)(H,51,59)(H,52,63)(H,53,62)/t28?,32-,33?,34?,35?,36?,37?,38?,40?/m0/s1
InChIKey
ZPWRQTPKKQTFGK-DTPCQIEQSA-N
Compound name
methyl 2-[[2-[[1-[(3S)-3-[[2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

908.50073 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.50801 297.8
[M+Na]+ 931.48995 295.2
[M-H]- 907.49345 304.5
[M+NH4]+ 926.53455 300.4
[M+K]+ 947.46389 292.1
[M+H-H2O]+ 891.49799 272.3
[M+HCOO]- 953.49893 300.1
[M+CH3COO]- 967.51458 302.1
[M+Na-2H]- 929.47540 333.1
[M]+ 908.50018 340.2
[M]- 908.50128 340.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.