CID 476420

Vsqnypqvq

Structural Information

Molecular Formula
C46H71N13O16
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)N
InChI
InChI=1S/C46H71N13O16/c1-21(2)36(51)43(71)57-30(20-60)41(69)52-25(11-14-32(47)62)38(66)55-28(19-35(50)65)40(68)56-29(18-23-7-9-24(61)10-8-23)45(73)59-17-5-6-31(59)42(70)53-26(12-15-33(48)63)39(67)58-37(22(3)4)44(72)54-27(46(74)75)13-16-34(49)64/h7-10,21-22,25-31,36-37,60-61H,5-6,11-20,51H2,1-4H3,(H2,47,62)(H2,48,63)(H2,49,64)(H2,50,65)(H,52,69)(H,53,70)(H,54,72)(H,55,66)(H,56,68)(H,57,71)(H,58,67)(H,74,75)/t25-,26-,27-,28-,29-,30-,31-,36-,37-/m0/s1
InChIKey
WTFTWIUWHXBJCH-HDZMHYTQSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1061.5142 Da
Monoisotopic Mass

-7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1062.5215 322.1
[M+Na]+ 1084.5034 309.4
[M-H]- 1060.5069 329.3
[M+NH4]+ 1079.5480 320.7
[M+K]+ 1100.4774 313.8
[M+H-H2O]+ 1044.5115 294.7
[M+HCOO]- 1106.5124 319.2
[M+CH3COO]- 1120.5281 320.1
[M+Na-2H]- 1082.4889 363.4
[M]+ 1061.5137 345.1
[M]- 1061.5147 345.1
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.