CID 5274937

H-(para-nh2-phe)-tyr-ala-gly-ala-val-val-asn-asp-ile

Structural Information

Molecular Formula
C47H69N11O14
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC2=CC=C(C=C2)N
InChI
InChI=1S/C47H69N11O14/c1-9-24(6)39(47(71)72)58-44(68)33(20-36(62)63)54-43(67)32(19-34(49)60)55-45(69)37(22(2)3)57-46(70)38(23(4)5)56-41(65)26(8)51-35(61)21-50-40(64)25(7)52-42(66)31(18-27-10-16-30(59)17-11-27)53-29-14-12-28(48)13-15-29/h10-17,22-26,31-33,37-39,53,59H,9,18-21,48H2,1-8H3,(H2,49,60)(H,50,64)(H,51,61)(H,52,66)(H,54,67)(H,55,69)(H,56,65)(H,57,70)(H,58,68)(H,62,63)(H,71,72)/t24-,25-,26-,31-,32-,33-,37-,38-,39-/m0/s1
InChIKey
BHKACZYBEIOWLD-REOWVDCKSA-N
Compound name
(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(4-aminoanilino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1011.50256 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1012.5098 321.7
[M+Na]+ 1034.4918 313.1
[M-H]- 1010.4953 330.8
[M+NH4]+ 1029.5364 322.6
[M+K]+ 1050.4657 311.7
[M+H-H2O]+ 994.49982 295.3
[M+HCOO]- 1056.5008 321.4
[M+CH3COO]- 1070.5164 322.5
[M+Na-2H]- 1032.4772 367.2
[M]+ 1011.5020 356.9
[M]- 1011.5031 356.9
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.