CID 476642

Tqimfetf

Structural Information

Molecular Formula
C47H69N9O14S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)O)N
InChI
InChI=1S/C47H69N9O14S/c1-6-25(2)38(55-41(63)30(17-19-35(48)59)51-44(66)37(49)26(3)57)45(67)52-32(21-22-71-5)40(62)53-33(23-28-13-9-7-10-14-28)43(65)50-31(18-20-36(60)61)42(64)56-39(27(4)58)46(68)54-34(47(69)70)24-29-15-11-8-12-16-29/h7-16,25-27,30-34,37-39,57-58H,6,17-24,49H2,1-5H3,(H2,48,59)(H,50,65)(H,51,66)(H,52,67)(H,53,62)(H,54,68)(H,55,63)(H,56,64)(H,60,61)(H,69,70)/t25-,26+,27+,30-,31-,32-,33-,34-,37-,38-,39-/m0/s1
InChIKey
INHHWNNKRXVYMW-IXWRAZMPSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

1015.46844 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1016.4757 317.4
[M+Na]+ 1038.4577 312.0
[M-H]- 1014.4612 326.8
[M+NH4]+ 1033.5023 319.8
[M+K]+ 1054.4316 308.6
[M+H-H2O]+ 998.46570 292.2
[M+HCOO]- 1060.4666 318.8
[M+CH3COO]- 1074.4823 320.1
[M+Na-2H]- 1036.4431 360.8
[M]+ 1015.4679 360.1
[M]- 1015.4690 360.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe