CID 5279557

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

Structural Information

Molecular Formula
C48H68N12O11
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](C)N
InChI
InChI=1S/C48H68N12O11/c1-4-26(2)39(44(67)54-33(47(70)71)12-7-19-52-48(50)51)58-40(63)34(23-29-24-53-32-11-6-5-10-31(29)32)55-42(65)38-14-9-21-60(38)46(69)35(22-28-15-17-30(62)18-16-28)56-41(64)36(25-61)57-43(66)37-13-8-20-59(37)45(68)27(3)49/h5-6,10-11,15-18,24,26-27,33-39,53,61-62H,4,7-9,12-14,19-23,25,49H2,1-3H3,(H,54,67)(H,55,65)(H,56,64)(H,57,66)(H,58,63)(H,70,71)(H4,50,51,52)/t26-,27-,33-,34-,35-,36-,37-,38+,39-/m1/s1
InChIKey
HPGAGFIDBAEIKI-PFDZCWMRSA-N
Compound name
(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-aminopropanoyl]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

988.51306 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.52034 306.4
[M+Na]+ 1011.5023 303.2
[M-H]- 987.50578 310.8
[M+NH4]+ 1006.5469 308.2
[M+K]+ 1027.4762 309.0
[M+H-H2O]+ 971.51032 279.8
[M+HCOO]- 1033.5113 307.2
[M+CH3COO]- 1047.5269 308.7
[M+Na-2H]- 1009.4877 333.5
[M]+ 988.51251 344.8
[M]- 988.51361 344.8
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.