CID 5279569

D-[nh2-trp-ser-his]-l-pro-d-[tyr-tyr-leu-thr-oh]

Structural Information

Molecular Formula
C54H69N11O12
SMILES
CC(C)C[C@H](C(=O)N[C@H](C(C)C)C(=O)O)NC(=O)[C@@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H](CC2=CC=C(C=C2)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC4=CN=CN4)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)N
InChI
InChI=1S/C54H69N11O12/c1-29(2)20-40(50(72)64-46(30(3)4)54(76)77)59-48(70)41(21-31-11-15-35(67)16-12-31)60-49(71)42(22-32-13-17-36(68)18-14-32)61-52(74)45-10-7-19-65(45)53(75)43(24-34-26-56-28-58-34)62-51(73)44(27-66)63-47(69)38(55)23-33-25-57-39-9-6-5-8-37(33)39/h5-6,8-9,11-18,25-26,28-30,38,40-46,57,66-68H,7,10,19-24,27,55H2,1-4H3,(H,56,58)(H,59,70)(H,60,71)(H,61,74)(H,62,73)(H,63,69)(H,64,72)(H,76,77)/t38-,40-,41-,42-,43-,44-,45+,46-/m1/s1
InChIKey
SCRCNCFCWLLIHM-SGTHIHEMSA-N
Compound name
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1063.5127 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1064.5200 310.4
[M+Na]+ 1086.5019 309.9
[M-H]- 1062.5054 316.0
[M+NH4]+ 1081.5465 313.2
[M+K]+ 1102.4759 311.0
[M+H-H2O]+ 1046.5100 282.4
[M+HCOO]- 1108.5109 312.1
[M+CH3COO]- 1122.5266 313.4
[M+Na-2H]- 1084.4874 333.4
[M]+ 1063.5122 353.7
[M]- 1063.5132 353.7
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.