CID 6321145

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

Structural Information

Molecular Formula
C48H70N12O11S
SMILES
CC[C@@H](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](C)NC(=O)[C@@H](CCSC)N
InChI
InChI=1S/C48H70N12O11S/c1-5-26(2)39(45(68)55-34(47(70)71)12-8-19-52-48(50)51)59-42(65)35(23-29-24-53-33-11-7-6-10-31(29)33)56-44(67)38-13-9-20-60(38)46(69)36(22-28-14-16-30(62)17-15-28)57-43(66)37(25-61)58-40(63)27(3)54-41(64)32(49)18-21-72-4/h6-7,10-11,14-17,24,26-27,32,34-39,53,61-62H,5,8-9,12-13,18-23,25,49H2,1-4H3,(H,54,64)(H,55,68)(H,56,67)(H,57,66)(H,58,63)(H,59,65)(H,70,71)(H4,50,51,52)/t26-,27-,32-,34-,35-,36-,37-,38+,39-/m1/s1
InChIKey
KVYFKOLYHNWKFS-SVMKKTKGSA-N
Compound name
(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1022.5008 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1023.5081 321.3
[M+Na]+ 1045.4900 319.0
[M-H]- 1021.4935 327.4
[M+NH4]+ 1040.5346 324.1
[M+K]+ 1061.4640 321.6
[M+H-H2O]+ 1005.4981 296.0
[M+HCOO]- 1067.4990 322.7
[M+CH3COO]- 1081.5147 323.7
[M+Na-2H]- 1043.4755 355.0
[M]+ 1022.5003 366.1
[M]- 1022.5013 366.1
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.