CID 5279563

D-[nh2-met-pro-ser-tyr]-l-pro-d-[ala-ile-arg-oh]

Structural Information

Molecular Formula
C42H67N11O11S
SMILES
CC[C@@H](C)[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC2=CC=C(C=C2)O)NC(=O)[C@@H](CO)NC(=O)[C@H]3CCCN3C(=O)[C@@H](CCSC)N
InChI
InChI=1S/C42H67N11O11S/c1-5-23(2)33(38(60)48-28(41(63)64)9-6-17-46-42(44)45)51-34(56)24(3)47-36(58)31-10-8-19-53(31)40(62)29(21-25-12-14-26(55)15-13-25)49-35(57)30(22-54)50-37(59)32-11-7-18-52(32)39(61)27(43)16-20-65-4/h12-15,23-24,27-33,54-55H,5-11,16-22,43H2,1-4H3,(H,47,58)(H,48,60)(H,49,57)(H,50,59)(H,51,56)(H,63,64)(H4,44,45,46)/t23-,24-,27-,28-,29-,30-,31+,32-,33-/m1/s1
InChIKey
OUOTXHPSDNNURJ-XQXKJNCKSA-N
Compound name
(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

933.47424 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.48152 303.0
[M+Na]+ 956.46346 299.6
[M-H]- 932.46696 307.6
[M+NH4]+ 951.50806 305.0
[M+K]+ 972.43740 302.5
[M+H-H2O]+ 916.47150 278.9
[M+HCOO]- 978.47244 304.2
[M+CH3COO]- 992.48809 305.8
[M+Na-2H]- 954.44891 335.6
[M]+ 933.47369 342.2
[M]- 933.47479 342.2
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

No patent data available for this compound.