CID 139584257

L-phe-d-measp(beta)-l-arg-adda-d-glu(gamma)-mdha-d-ala-oh

Structural Information

Molecular Formula
C52H74N10O13
SMILES
C[C@@H](/C=C(\C)/C=C/[C@H]([C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N(C)C(=C)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)OC)NC(=O)[C@H](CC1=CC=CC=C1)N)[C@H](CC2=CC=CC=C2)OC
InChI
InChI=1S/C52H74N10O13/c1-30(26-31(2)42(74-7)28-36-18-13-10-14-19-36)21-22-38(32(3)45(66)60-40(23-24-43(63)64)50(71)62(6)34(5)46(67)57-33(4)51(72)73)58-48(69)39(20-15-25-56-52(54)55)59-49(70)41(29-44(65)75-8)61-47(68)37(53)27-35-16-11-9-12-17-35/h9-14,16-19,21-22,26,31-33,37-42H,5,15,20,23-25,27-29,53H2,1-4,6-8H3,(H,57,67)(H,58,69)(H,59,70)(H,60,66)(H,61,68)(H,63,64)(H,72,73)(H4,54,55,56)/b22-21+,30-26+/t31-,32-,33-,37-,38+,39-,40+,41+,42-/m0/s1
InChIKey
XRXBRZUIHOEFDK-VWLIMPBISA-N
Compound name
(4R)-4-[[(2S,3R,4E,6E,8S,9S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[3-[[(1S)-1-carboxyethyl]amino]-3-oxoprop-1-en-2-yl]-methylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1046.5437 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.5510 324.3
[M+Na]+ 1069.5329 317.1
[M-H]- 1045.5364 333.9
[M+NH4]+ 1064.5775 326.0
[M+K]+ 1085.5069 313.0
[M+H-H2O]+ 1029.5410 297.8
[M+HCOO]- 1091.5419 324.9
[M+CH3COO]- 1105.5576 326.0
[M+Na-2H]- 1067.5184 369.1
[M]+ 1046.5432 365.8
[M]- 1046.5442 365.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.