CID 71587832

Acetyl octapeptide-3

Structural Information

Molecular Formula
C42H72N16O15S
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=C)[C@H](CCC(=O)O)NC(=O)C
InChI
InChI=1S/C42H72N16O15S/c1-20(23(53-22(3)59)10-13-31(61)62)51-26(11-14-32(63)64)38(71)57-28(15-18-74-4)40(73)56-27(9-12-30(43)60)39(72)55-25(8-6-17-50-42(47)48)37(70)54-24(7-5-16-49-41(45)46)36(69)52-21(2)35(68)58-29(34(44)67)19-33(65)66/h21,23-29,51H,1,5-19H2,2-4H3,(H2,43,60)(H2,44,67)(H,52,69)(H,53,59)(H,54,70)(H,55,72)(H,56,73)(H,57,71)(H,58,68)(H,61,62)(H,63,64)(H,65,66)(H4,45,46,49)(H4,47,48,50)/t21-,23-,24-,25-,26-,27-,28-,29-/m0/s1
InChIKey
QGGBBQJHVCVVKM-XOBYPWAZSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]hex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

747
Patents

1072.5084 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1073.5157 312.6
[M+Na]+ 1095.4976 298.7
[M-H]- 1071.5011 318.3
[M+NH4]+ 1090.5422 310.5
[M+K]+ 1111.4716 303.5
[M+H-H2O]+ 1055.5057 288.7
[M+HCOO]- 1117.5066 309.0
[M+CH3COO]- 1131.5223 309.9
[M+Na-2H]- 1093.4831 359.5
[M]+ 1072.5079 331.2
[M]- 1072.5089 331.2
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

patents stripe