CID 6321147

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

Structural Information

Molecular Formula
C44H68N12O10S
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](C)NC(=O)[C@@H](CO)NC(=O)[C@H]4CCCN4C(=O)[C@@H](CCSC)N
InChI
InChI=1S/C44H68N12O10S/c1-5-24(2)35(40(62)51-30(43(65)66)13-8-17-48-44(46)47)54-36(58)31(21-26-22-49-29-12-7-6-11-27(26)29)52-38(60)33-14-9-18-55(33)41(63)25(3)50-37(59)32(23-57)53-39(61)34-15-10-19-56(34)42(64)28(45)16-20-67-4/h6-7,11-12,22,24-25,28,30-35,49,57H,5,8-10,13-21,23,45H2,1-4H3,(H,50,59)(H,51,62)(H,52,60)(H,53,61)(H,54,58)(H,65,66)(H4,46,47,48)/t24-,25-,28-,30-,31-,32-,33+,34-,35-/m1/s1
InChIKey
PVUPMWLVGIMUIF-UTEISCOXSA-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]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

956.49023 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.49751 305.1
[M+Na]+ 979.47945 303.1
[M-H]- 955.48295 309.2
[M+NH4]+ 974.52405 307.6
[M+K]+ 995.45339 308.1
[M+H-H2O]+ 939.48749 280.8
[M+HCOO]- 1001.4884 306.6
[M+CH3COO]- 1015.5041 308.1
[M+Na-2H]- 977.46490 331.9
[M]+ 956.48968 347.5
[M]- 956.49078 347.5
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.