CID 5279548

D-[nh2-tyr-trp-his]-l-pro-d-[met-glu-ala-leu-oh]

Structural Information

Molecular Formula
C50H67N11O12S
SMILES
C[C@H](C(=O)N[C@H](CC(C)C)C(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC2=CN=CN2)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@@H](CC5=CC=C(C=C5)O)N
InChI
InChI=1S/C50H67N11O12S/c1-27(2)20-40(50(72)73)60-43(65)28(3)55-45(67)36(15-16-42(63)64)56-46(68)37(17-19-74-4)57-48(70)41-10-7-18-61(41)49(71)39(23-31-25-52-26-54-31)59-47(69)38(22-30-24-53-35-9-6-5-8-33(30)35)58-44(66)34(51)21-29-11-13-32(62)14-12-29/h5-6,8-9,11-14,24-28,34,36-41,53,62H,7,10,15-23,51H2,1-4H3,(H,52,54)(H,55,67)(H,56,68)(H,57,70)(H,58,66)(H,59,69)(H,60,65)(H,63,64)(H,72,73)/t28-,34-,36-,37-,38-,39-,40-,41+/m1/s1
InChIKey
LXOYUKFRQQZRQR-VZKXBLGQSA-N
Compound name
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1045.4691 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1046.4764 311.7
[M+Na]+ 1068.4583 311.6
[M-H]- 1044.4618 317.0
[M+NH4]+ 1063.5029 314.7
[M+K]+ 1084.4323 312.0
[M+H-H2O]+ 1028.4664 285.6
[M+HCOO]- 1090.4673 313.6
[M+CH3COO]- 1104.4830 314.9
[M+Na-2H]- 1066.4438 333.9
[M]+ 1045.4686 357.0
[M]- 1045.4696 357.0
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.