CID 476419

Vsqnypevq

Structural Information

Molecular Formula
C46H70N12O17
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)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)N
InChI
InChI=1S/C46H70N12O17/c1-21(2)36(50)43(71)56-30(20-59)41(69)51-25(11-14-32(47)61)38(66)54-28(19-34(49)63)40(68)55-29(18-23-7-9-24(60)10-8-23)45(73)58-17-5-6-31(58)42(70)52-26(13-16-35(64)65)39(67)57-37(22(3)4)44(72)53-27(46(74)75)12-15-33(48)62/h7-10,21-22,25-31,36-37,59-60H,5-6,11-20,50H2,1-4H3,(H2,47,61)(H2,48,62)(H2,49,63)(H,51,69)(H,52,70)(H,53,72)(H,54,66)(H,55,68)(H,56,71)(H,57,67)(H,64,65)(H,74,75)/t25-,26-,27-,28-,29-,30-,31-,36-,37-/m0/s1
InChIKey
OOZSRINLOIRTIR-HDZMHYTQSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S)-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]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1062.4982 Da
Monoisotopic Mass

-7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.5055 321.1
[M+Na]+ 1085.4874 308.5
[M-H]- 1061.4909 328.7
[M+NH4]+ 1080.5320 319.8
[M+K]+ 1101.4614 312.2
[M+H-H2O]+ 1045.4955 293.7
[M+HCOO]- 1107.4964 318.5
[M+CH3COO]- 1121.5121 319.4
[M+Na-2H]- 1083.4729 361.4
[M]+ 1062.4977 343.7
[M]- 1062.4987 343.7
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

No patent data available for this compound.