CID 5279549

D-[nh2-ile-asn-phe]-l-pro-d-[his-tyr-gln-ser-oh]

Structural Information

Molecular Formula
C47H64N12O13
SMILES
CC[C@@H](C)[C@H](C(=O)N[C@H](CC(=O)N)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC3=CN=CN3)C(=O)N[C@H](CC4=CC=C(C=C4)O)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@H](CO)C(=O)O)N
InChI
InChI=1S/C47H64N12O13/c1-3-25(2)39(50)45(69)56-33(21-38(49)63)43(67)57-34(19-26-8-5-4-6-9-26)46(70)59-17-7-10-36(59)44(68)55-32(20-28-22-51-24-52-28)42(66)54-31(18-27-11-13-29(61)14-12-27)41(65)53-30(15-16-37(48)62)40(64)58-35(23-60)47(71)72/h4-6,8-9,11-14,22,24-25,30-36,39,60-61H,3,7,10,15-21,23,50H2,1-2H3,(H2,48,62)(H2,49,63)(H,51,52)(H,53,65)(H,54,66)(H,55,68)(H,56,69)(H,57,67)(H,58,64)(H,71,72)/t25-,30-,31-,32-,33-,34-,35-,36+,39-/m1/s1
InChIKey
KVAJYMNKDRDDST-BNBLWMHBSA-N
Compound name
(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2R)-4-amino-2-[[(2R,3R)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1004.47156 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1005.4788 307.8
[M+Na]+ 1027.4608 302.2
[M-H]- 1003.4643 312.5
[M+NH4]+ 1022.5054 308.5
[M+K]+ 1043.4347 304.6
[M+H-H2O]+ 987.46882 279.6
[M+HCOO]- 1049.4698 307.5
[M+CH3COO]- 1063.4854 309.0
[M+Na-2H]- 1025.4462 338.1
[M]+ 1004.4710 343.4
[M]- 1004.4721 343.4
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.