CID 5279570

D-[nh2-asn-trp-his]-l-pro-d-[ala-phe-met-asp-oh]

Structural Information

Molecular Formula
C47H60N12O12S
SMILES
C[C@H](C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CCSC)C(=O)N[C@H](CC(=O)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3=CN=CN3)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@@H](CC(=O)N)N
InChI
InChI=1S/C47H60N12O12S/c1-25(40(63)55-33(17-26-9-4-3-5-10-26)43(66)54-32(14-16-72-2)42(65)58-36(47(70)71)21-39(61)62)53-45(68)37-13-8-15-59(37)46(69)35(19-28-23-50-24-52-28)57-44(67)34(56-41(64)30(48)20-38(49)60)18-27-22-51-31-12-7-6-11-29(27)31/h3-7,9-12,22-25,30,32-37,51H,8,13-21,48H2,1-2H3,(H2,49,60)(H,50,52)(H,53,68)(H,54,66)(H,55,63)(H,56,64)(H,57,67)(H,58,65)(H,61,62)(H,70,71)/t25-,30-,32-,33-,34-,35-,36-,37+/m1/s1
InChIKey
WHTYVHRVAIRPDY-IQGHHABHSA-N
Compound name
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1016.4174 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1017.4247 305.3
[M+Na]+ 1039.4066 304.2
[M-H]- 1015.4101 310.0
[M+NH4]+ 1034.4512 307.9
[M+K]+ 1055.3806 306.4
[M+H-H2O]+ 999.41466 279.0
[M+HCOO]- 1061.4156 306.9
[M+CH3COO]- 1075.4313 308.3
[M+Na-2H]- 1037.3921 328.2
[M]+ 1016.4169 350.1
[M]- 1016.4179 350.1
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.