CID 5495640

Ac-(c34a-rantes 29 38)-nh2

Structural Information

Molecular Formula
C44H69N13O16
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)C)O
InChI
InChI=1S/C44H69N13O16/c1-21(36(47)65)49-42(71)32-9-7-15-57(32)44(73)29(17-33(46)63)53-41(70)31(20-59)54-37(66)22(2)50-39(68)27(8-5-6-14-45)52-34(64)18-48-38(67)30(19-58)55-43(72)35(23(3)60)56-40(69)28(51-24(4)61)16-25-10-12-26(62)13-11-25/h10-13,21-23,27-32,35,58-60,62H,5-9,14-20,45H2,1-4H3,(H2,46,63)(H2,47,65)(H,48,67)(H,49,71)(H,50,68)(H,51,61)(H,52,64)(H,53,70)(H,54,66)(H,55,72)(H,56,69)/t21-,22-,23+,27-,28-,29-,30-,31-,32-,35-/m0/s1
InChIKey
BQSUJZCRNXXLSO-UZOXGZQUSA-N
Compound name
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1035.4985 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1036.5058 313.1
[M+Na]+ 1058.4877 300.9
[M-H]- 1034.4912 319.1
[M+NH4]+ 1053.5323 311.6
[M+K]+ 1074.4617 305.9
[M+H-H2O]+ 1018.4958 286.3
[M+HCOO]- 1080.4967 310.4
[M+CH3COO]- 1094.5124 311.6
[M+Na-2H]- 1056.4732 354.0
[M]+ 1035.4980 334.8
[M]- 1035.4990 334.8
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.