CID 6321148

D-[nh2-met-pro-ser-tyr]-l-pro-d-[trp-ile-ala-oh]

Structural Information

Molecular Formula
C47H65N9O11S
SMILES
CC[C@@H](C)[C@H](C(=O)N[C@H](C)C(=O)O)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC4=CC=C(C=C4)O)NC(=O)[C@@H](CO)NC(=O)[C@H]5CCCN5C(=O)[C@@H](CCSC)N
InChI
InChI=1S/C47H65N9O11S/c1-5-26(2)39(44(63)50-27(3)47(66)67)54-40(59)34(23-29-24-49-33-11-7-6-10-31(29)33)51-42(61)38-13-9-20-56(38)46(65)35(22-28-14-16-30(58)17-15-28)52-41(60)36(25-57)53-43(62)37-12-8-19-55(37)45(64)32(48)18-21-68-4/h6-7,10-11,14-17,24,26-27,32,34-39,49,57-58H,5,8-9,12-13,18-23,25,48H2,1-4H3,(H,50,63)(H,51,61)(H,52,60)(H,53,62)(H,54,59)(H,66,67)/t26-,27-,32-,34-,35-,36-,37-,38+,39-/m1/s1
InChIKey
DYVZMVQNSVPFRW-SVMKKTKGSA-N
Compound name
(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

963.45245 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 964.45973 297.8
[M+Na]+ 986.44167 299.2
[M-H]- 962.44517 303.4
[M+NH4]+ 981.48627 301.6
[M+K]+ 1002.4156 300.3
[M+H-H2O]+ 946.44971 273.4
[M+HCOO]- 1008.4507 301.0
[M+CH3COO]- 1022.4663 302.8
[M+Na-2H]- 984.42712 320.4
[M]+ 963.45190 342.2
[M]- 963.45300 342.2
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

No patent data available for this compound.