CID 464498

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

Structural Information

Molecular Formula
C48H69N9O11
SMILES
CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)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/C48H69N9O11/c1-7-28(4)42(47(66)55-37(48(67)68-6)22-31-24-50-33-17-12-11-16-32(31)33)56-46(65)39-18-13-19-57(39)25-40(60)34(21-30-14-9-8-10-15-30)52-44(63)36(23-41(49)61)54-43(62)35(20-27(2)3)53-45(64)38(26-58)51-29(5)59/h8-12,14-17,24,27-28,34-40,42,50,58,60H,7,13,18-23,25-26H2,1-6H3,(H2,49,61)(H,51,59)(H,52,63)(H,53,64)(H,54,62)(H,55,66)(H,56,65)/t28?,34-,35?,36?,37?,38?,39?,40?,42?/m0/s1
InChIKey
DSMUKWFJDJBLAH-AXOSANESSA-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-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

947.51166 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.51894 300.9
[M+Na]+ 970.50088 299.0
[M-H]- 946.50438 307.3
[M+NH4]+ 965.54548 303.8
[M+K]+ 986.47482 298.7
[M+H-H2O]+ 930.50892 275.2
[M+HCOO]- 992.50986 303.2
[M+CH3COO]- 1006.5255 305.0
[M+Na-2H]- 968.48633 330.6
[M]+ 947.51111 344.3
[M]- 947.51221 344.3
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.