CID 5279556

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

Structural Information

Molecular Formula
C50H72N12O11S
SMILES
CC[C@@H](C)[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC4=CC=C(C=C4)O)NC(=O)[C@@H](CO)NC(=O)[C@H]5CCCN5C(=O)[C@@H](CCSC)N
InChI
InChI=1S/C50H72N12O11S/c1-4-28(2)41(46(69)56-35(49(72)73)12-7-20-54-50(52)53)60-42(65)36(25-30-26-55-34-11-6-5-10-32(30)34)57-44(67)40-14-9-22-62(40)48(71)37(24-29-15-17-31(64)18-16-29)58-43(66)38(27-63)59-45(68)39-13-8-21-61(39)47(70)33(51)19-23-74-3/h5-6,10-11,15-18,26,28,33,35-41,55,63-64H,4,7-9,12-14,19-25,27,51H2,1-3H3,(H,56,69)(H,57,67)(H,58,66)(H,59,68)(H,60,65)(H,72,73)(H4,52,53,54)/t28-,33-,35-,36-,37-,38-,39-,40+,41-/m1/s1
InChIKey
JTCSNDOYPYRMQR-BALMANGQSA-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]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1048.5165 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.5238 320.1
[M+Na]+ 1071.5057 319.0
[M-H]- 1047.5092 325.3
[M+NH4]+ 1066.5503 322.9
[M+K]+ 1087.4797 323.2
[M+H-H2O]+ 1031.5138 294.5
[M+HCOO]- 1093.5147 321.6
[M+CH3COO]- 1107.5304 322.6
[M+Na-2H]- 1069.4912 347.6
[M]+ 1048.5160 363.7
[M]- 1048.5170 363.7
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.