CID 5279564

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

Structural Information

Molecular Formula
C47H66N12O11S
SMILES
C[C@H](C(=O)N[C@H](CCCN=C(N)N)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/C47H66N12O11S/c1-26(39(62)54-33(46(69)70)10-5-18-51-47(49)50)53-40(63)34(23-28-24-52-32-9-4-3-8-30(28)32)55-42(65)38-12-7-20-59(38)45(68)35(22-27-13-15-29(61)16-14-27)56-41(64)36(25-60)57-43(66)37-11-6-19-58(37)44(67)31(48)17-21-71-2/h3-4,8-9,13-16,24,26,31,33-38,52,60-61H,5-7,10-12,17-23,25,48H2,1-2H3,(H,53,63)(H,54,62)(H,55,65)(H,56,64)(H,57,66)(H,69,70)(H4,49,50,51)/t26-,31-,33-,34-,35-,36-,37-,38+/m1/s1
InChIKey
RBRDWNCWQINVKM-GWJYXINPSA-N
Compound name
(2R)-2-[[(2R)-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]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1006.4695 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.4768 311.2
[M+Na]+ 1029.4587 310.3
[M-H]- 1005.4622 315.7
[M+NH4]+ 1024.5033 314.0
[M+K]+ 1045.4327 315.2
[M+H-H2O]+ 989.46676 286.0
[M+HCOO]- 1051.4677 312.8
[M+CH3COO]- 1065.4834 314.1
[M+Na-2H]- 1027.4442 337.8
[M]+ 1006.4690 353.7
[M]- 1006.4700 353.7
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.