CID 505358

Ac-(rantes 17 26)-nh2

Structural Information

Molecular Formula
C56H96N20O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)C
InChI
InChI=1S/C56H96N20O13/c1-7-31(4)44(52(87)71-36(14-8-9-21-57)48(83)69-35(45(58)80)19-20-43(78)79)74-49(84)39(27-34-28-63-29-66-34)72-46(81)32(5)67-47(82)37(15-10-22-64-55(59)60)70-50(85)41-17-13-25-76(41)54(89)40(26-30(2)3)73-51(86)42-18-12-24-75(42)53(88)38(68-33(6)77)16-11-23-65-56(61)62/h28-32,35-42,44H,7-27,57H2,1-6H3,(H2,58,80)(H,63,66)(H,67,82)(H,68,77)(H,69,83)(H,70,85)(H,71,87)(H,72,81)(H,73,86)(H,74,84)(H,78,79)(H4,59,60,64)(H4,61,62,65)/t31-,32-,35-,36-,37-,38-,39-,40-,41-,42-,44-/m0/s1
InChIKey
ZKEBAXPMQSXHCF-HAZIVDFFSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-6-aminohexanoyl]amino]-5-amino-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1256.7466 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1257.7539 348.5
[M+Na]+ 1279.7358 334.1
[M-H]- 1255.7393 351.4
[M+NH4]+ 1274.7804 344.9
[M+K]+ 1295.7098 342.9
[M+H-H2O]+ 1239.7439 319.3
[M+HCOO]- 1301.7448 342.1
[M+CH3COO]- 1315.7605 341.9
[M+Na-2H]- 1277.7213 383.1
[M]+ 1256.7461 364.5
[M]- 1256.7471 364.5
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.