CID 188978

Oxytocin, glu(4)-

Structural Information

Molecular Formula
C43H65N11O13S2
SMILES
CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)O
InChI
InChI=1S/C43H65N11O13S2/c1-5-22(4)35-42(66)48-26(12-13-34(58)59)38(62)50-29(17-32(45)56)39(63)52-30(20-69-68-19-25(44)36(60)49-28(40(64)53-35)16-23-8-10-24(55)11-9-23)43(67)54-14-6-7-31(54)41(65)51-27(15-21(2)3)37(61)47-18-33(46)57/h8-11,21-22,25-31,35,55H,5-7,12-20,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,61)(H,48,66)(H,49,60)(H,50,62)(H,51,65)(H,52,63)(H,53,64)(H,58,59)/t22-,25-,26-,27-,28-,29-,30-,31-,35?/m0/s1
InChIKey
ANHHFWYHJRAVNA-OMTOYRQASA-N
Compound name
3-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

1007.4205 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1008.4278 300.1
[M+Na]+ 1030.4097 301.2
[M-H]- 1006.4132 295.2
[M+NH4]+ 1025.4543 298.8
[M+K]+ 1046.3837 286.7
[M+H-H2O]+ 990.41776 269.5
[M+HCOO]- 1052.4187 298.5
[M+CH3COO]- 1066.4344 300.5
[M+Na-2H]- 1028.3952 315.6
[M]+ 1007.4200 322.7
[M]- 1007.4210 322.7
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

patents stripe