CID 53990323

Octreotate

Structural Information

Molecular Formula
C49H64N10O11S2
SMILES
CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(C(C)O)C(=O)O)O
InChI
InChI=1S/C49H64N10O11S2/c1-27(60)40-48(68)57-39(47(67)59-41(28(2)61)49(69)70)26-72-71-25-38(56-42(62)33(51)21-29-13-5-3-6-14-29)46(66)54-36(22-30-15-7-4-8-16-30)44(64)55-37(23-31-24-52-34-18-10-9-17-32(31)34)45(65)53-35(43(63)58-40)19-11-12-20-50/h3-10,13-18,24,27-28,33,35-41,52,60-61H,11-12,19-23,25-26,50-51H2,1-2H3,(H,53,65)(H,54,66)(H,55,64)(H,56,62)(H,57,68)(H,58,63)(H,59,67)(H,69,70)
InChIKey
KEKAEHDXIJNAIJ-UHFFFAOYSA-N
Compound name
2-[[10-(4-aminobutyl)-19-[(2-amino-3-phenylpropanoyl)amino]-16-benzyl-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1032.4198 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1033.4271 299.2
[M+Na]+ 1055.4090 305.7
[M-H]- 1031.4125 295.0
[M+NH4]+ 1050.4536 300.0
[M+K]+ 1071.3830 289.4
[M+H-H2O]+ 1015.4171 267.8
[M+HCOO]- 1077.4180 299.8
[M+CH3COO]- 1091.4337 301.7
[M+Na-2H]- 1053.3945 311.5
[M]+ 1032.4193 331.4
[M]- 1032.4203 331.4
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.