CID 6321146

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

Structural Information

Molecular Formula
C50H72N12O10S
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](C)NC(=O)[C@H]5CCCN5C(=O)[C@@H](CCSC)N
InChI
InChI=1S/C50H72N12O10S/c1-5-28(2)41(46(68)57-36(49(71)72)13-8-21-54-50(52)53)60-43(65)37(26-31-27-55-35-12-7-6-11-33(31)35)58-45(67)40-15-10-23-62(40)48(70)38(25-30-16-18-32(63)19-17-30)59-42(64)29(3)56-44(66)39-14-9-22-61(39)47(69)34(51)20-24-73-4/h6-7,11-12,16-19,27-29,34,36-41,55,63H,5,8-10,13-15,20-26,51H2,1-4H3,(H,56,66)(H,57,68)(H,58,67)(H,59,64)(H,60,65)(H,71,72)(H4,52,53,54)/t28-,29-,34-,36-,37-,38-,39-,40+,41-/m1/s1
InChIKey
RUYUMPBTFKTMPD-QKVWYDGOSA-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]propanoyl]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

1032.5215 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1033.5288 318.6
[M+Na]+ 1055.5107 318.2
[M-H]- 1031.5142 324.1
[M+NH4]+ 1050.5553 321.9
[M+K]+ 1071.4847 321.8
[M+H-H2O]+ 1015.5188 293.2
[M+HCOO]- 1077.5197 320.6
[M+CH3COO]- 1091.5354 321.7
[M+Na-2H]- 1053.4962 346.4
[M]+ 1032.5210 364.8
[M]- 1032.5220 364.8
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.