CID 5279575

D-[nh2-asn-met-tyr]-l-pro-d-[ser-tyr-leu-tyr-oh]

Structural Information

Molecular Formula
C50H67N9O14S
SMILES
CC(C)C[C@H](C(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@@H](CC2=CC=C(C=C2)O)NC(=O)[C@@H](CO)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC4=CC=C(C=C4)O)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](CC(=O)N)N
InChI
InChI=1S/C50H67N9O14S/c1-27(2)21-36(45(67)57-39(50(72)73)24-30-10-16-33(63)17-11-30)54-46(68)37(22-28-6-12-31(61)13-7-28)55-47(69)40(26-60)58-48(70)41-5-4-19-59(41)49(71)38(23-29-8-14-32(62)15-9-29)56-44(66)35(18-20-74-3)53-43(65)34(51)25-42(52)64/h6-17,27,34-41,60-63H,4-5,18-26,51H2,1-3H3,(H2,52,64)(H,53,65)(H,54,68)(H,55,69)(H,56,66)(H,57,67)(H,58,70)(H,72,73)/t34-,35-,36-,37-,38-,39-,40-,41+/m1/s1
InChIKey
IODYXEKTCLQGLB-GUJWJCMCSA-N
Compound name
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1049.4528 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1050.4601 323.4
[M+Na]+ 1072.4420 321.6
[M-H]- 1048.4455 331.7
[M+NH4]+ 1067.4866 326.5
[M+K]+ 1088.4160 319.6
[M+H-H2O]+ 1032.4501 297.5
[M+HCOO]- 1094.4510 325.4
[M+CH3COO]- 1108.4667 326.6
[M+Na-2H]- 1070.4275 360.4
[M]+ 1049.4523 366.0
[M]- 1049.4533 366.0
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.