CID 464499

Ac-ser-leu-asn-phe[chohch2]pro-ile-2-nal-ome

Structural Information

Molecular Formula
C50H70N8O11
SMILES
CCC(C)C(C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)OC)NC(=O)C3CCCN3CC([C@H](CC4=CC=CC=C4)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C)O
InChI
InChI=1S/C50H70N8O11/c1-7-30(4)44(49(67)56-39(50(68)69-6)25-33-19-20-34-16-11-12-17-35(34)23-33)57-48(66)41-18-13-21-58(41)27-42(61)36(24-32-14-9-8-10-15-32)53-46(64)38(26-43(51)62)55-45(63)37(22-29(2)3)54-47(65)40(28-59)52-31(5)60/h8-12,14-17,19-20,23,29-30,36-42,44,59,61H,7,13,18,21-22,24-28H2,1-6H3,(H2,51,62)(H,52,60)(H,53,64)(H,54,65)(H,55,63)(H,56,67)(H,57,66)/t30?,36-,37?,38?,39?,40?,41?,42?,44?/m0/s1
InChIKey
INUANYYURUAECY-VLWSKUPYSA-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-naphthalen-2-ylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

958.5164 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.52368 304.7
[M+Na]+ 981.50562 302.9
[M-H]- 957.50912 311.9
[M+NH4]+ 976.55022 307.8
[M+K]+ 997.47956 299.6
[M+H-H2O]+ 941.51366 279.2
[M+HCOO]- 1003.5146 307.3
[M+CH3COO]- 1017.5303 309.1
[M+Na-2H]- 979.49107 340.2
[M]+ 958.51585 349.6
[M]- 958.51695 349.6
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.