CID 5273315

Cxcl12-(1-9)

Structural Information

Molecular Formula
C46H77N13O13S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)N
InChI
InChI=1S/C46H77N13O13S/c1-24(2)19-30(53-41(67)33(22-61)56-43(69)36(25(3)4)58-42(68)35-11-8-18-59(35)44(70)28(48)9-5-6-16-47)38(64)55-32(21-60)40(66)54-31(20-26-12-14-27(62)15-13-26)39(65)52-29(10-7-17-51-46(49)50)37(63)57-34(23-73)45(71)72/h12-15,24-25,28-36,60-62,73H,5-11,16-23,47-48H2,1-4H3,(H,52,65)(H,53,67)(H,54,66)(H,55,64)(H,56,69)(H,57,63)(H,58,68)(H,71,72)(H4,49,50,51)/t28-,29-,30-,31-,32-,33-,34-,35-,36-/m0/s1
InChIKey
LDJISKZMVNIUHX-VXJRNSOOSA-N
Compound name
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

33
Patents

1051.5485 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1052.5558 325.9
[M+Na]+ 1074.5377 317.8
[M-H]- 1050.5412 332.2
[M+NH4]+ 1069.5823 326.4
[M+K]+ 1090.5117 321.1
[M+H-H2O]+ 1034.5458 300.6
[M+HCOO]- 1096.5467 324.9
[M+CH3COO]- 1110.5624 325.7
[M+Na-2H]- 1072.5232 367.6
[M]+ 1051.5480 359.5
[M]- 1051.5490 359.5
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